Chemical ID: 6616783

CN1C(=O)C(=Cc2ccco2)SC1=Nc3cccc(c3)C(=O)O
Chemical ID:
6616783
Name [?]:
3-[5-(2-furylmethylene)-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccco2)SC1=Nc3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C16H12N2O4S/c1-18-14(19)13(9-12-6-3-7-22-12)23-16(18)17-11-5-2-4-10(8-11)15(20)21/h2-9H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,17,9,18,16,8,10,20,6,19,15,7,5,3,21,13,14,2,4,22,23,11,12/E:(20,21)/rA:23nCNCOCCCCCCOSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;d7;s8;d9;s7s10;s5;s2s12;w13;s14;s15;d16;s17;d18;d15s19;s19;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12N2O4S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:8.26015
Area:502.0
Solvation:-4.28984
Coulombic:-56.0459
Bond Count [?]
All:25
Single:16
Double:9
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:328.344
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.55
LogP (Chemaxon):2.86

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Descriptor Annotations

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