Mrv1652306031608292D          

 24 25  0  0  0  0            999 V2000
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   -3.4882   -3.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM044706

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3

> <INCHI_KEY>
OGAZOYHQFBSRMC-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O3S

> <MOLECULAR_WEIGHT>
344.43

> <EXACT_MASS>
344.119463686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.23005783111033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.223631452

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.37721443195629745

> <JCHEM_POLAR_SURFACE_AREA>
72.21000000000001

> <JCHEM_REFRACTIVITY>
103.4465

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.87e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
160844-75-7

$$$$