Mrv1652306031608292D          

 24 25  0  0  0  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -3.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -3.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -2.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20  9  2  0  0  0  0
 21 18  2  0  0  0  0
 22  5  1  0  0  0  0
 22 18  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044701

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C1=C(C)N=C(S1)C1=CC(C=O)=C(OCC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3

> <INCHI_KEY>
AIQMFFCWDAIGNV-UHFFFAOYSA-N

> <FORMULA>
C18H21NO4S

> <MOLECULAR_WEIGHT>
347.43

> <EXACT_MASS>
347.119129334

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.43010010085977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.080037608333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.3848213456198124

> <JCHEM_POLAR_SURFACE_AREA>
65.49000000000001

> <JCHEM_REFRACTIVITY>
104.30889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Thiazolecarboxylic acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester

> <CAS>
161798-03-4

$$$$