Compound Summary for: CID 56777759

Molecular Formula: C19H17NO2S   Molecular Weight: 323.40878   InChIKey: IKNOEILUZOWFPX-GDNBJRDFSA-N
Compound Information
CID 56777759
Create Date: 2012-03-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 323.40878 [g/mol]
Molecular FormulaC19H17NO2S
XLogP3-AA5.1
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass323.098
MonoIsotopic Mass323.098
Topological Polar Surface Area78.4
Heavy Atom Count23
Formal Charge0
Complexity464
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count3
Feature 3D Anion Count1
Feature 3D Ring Count3
Effective Rotor Count4
Conformer Sampling RMSD0.8
CID Conformer Count39
Descriptors
IUPAC Name(Z)-3-(1,3-benzothiazol-2-yl)-4-(2,4-dimethylphenyl)but-3-enoic acid
InChIInChI=1S/C19H17NO2S/c1-12-7-8-14(13(2)9-12)10-15(11-18(21)22)19-20-16-5-3-4-6-17(16)23-19/h3-10H,11H2,1-2H3,(H,21,22)/b15-10-
InChIKeyIKNOEILUZOWFPX-GDNBJRDFSA-N
Canonical SMILESCC1=CC(=C(C=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)C
Isomeric SMILESCC1=CC(=C(C=C1)/C=C(/CC(=O)O)\C2=NC3=CC=CC=C3S2)C
Old Version Substance Information