Chemical ID: 6844792

c1cc(cc(c1)N2C(=O)C(=Cc3cccnc3)SC2=S)C(=O)[O-]
Chemical ID:
6844792
Name [?]:
3-[4-oxo-5-(3-pyridylmethylene)-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
c1cc(cc(c1)N2C(=O)C(=Cc3cccnc3)SC2=S)C(=O)[O-]
InChi [?]:
InChI=1/C16H10N2O3S2/c19-14-13(7-10-3-2-6-17-9-10)23-16(22)18(14)12-5-1-4-11(8-12)15(20)21/h1-9H,(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,14,13,2,6,15,11,4,17,12,3,5,10,8,21,19,16,7,9,22,23,20,18/E:(20,21)/rA:23nCCCCCCNCOCCCCCCNCSCSCOO-/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s10;s7s18;d19;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H9N2O3S2-
All Atoms:32
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-30.9259
Area:519.435
Solvation:-43.9118
Coulombic:-24.0719
Bond Count [?]
All:25
Single:15
Double:10
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:341.386
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:1.28
LogP (Chemaxon):1.69

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue