Chemical ID: 6194412

COC(=O)c1cccc(c1)N2C(=O)C(=Cc3cccnc3)SC2=S
Chemical ID:
6194412
Name [?]:
methyl 3-[4-oxo-5-(3-pyridylmethylene)-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
COC(=O)c1cccc(c1)N2C(=O)C(=Cc3cccnc3)SC2=S
InChi [?]:
InChI=1/C17H12N2O3S2/c1-22-16(21)12-5-2-6-13(9-12)19-15(20)14(24-17(19)23)8-11-4-3-7-18-10-11/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,18,17,6,8,19,15,10,21,16,5,9,14,12,3,23,20,11,13,4,2,24,22/rA:24nCOCOCCCCCCNCOCCCCCCNCSCS/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s14;s11s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12N2O3S2
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.5043
Area:548.179
Solvation:-3.20013
Coulombic:-42.7768
Bond Count [?]
All:26
Single:16
Double:10
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:356.421
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.08
LogP (Chemaxon):2.72

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