Chemical ID: 7143508

c1cc(ccc1C=C2C(=O)N(C(=S)S2)c3ccc(c(c3)O)C(=O)O)C(=O)O
Chemical ID:
7143508
Name [?]:
4-[5-[(4-carboxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-hydroxy-benzoic acid
SMILES [?]:
c1cc(ccc1C=C2C(=O)N(C(=S)S2)c3ccc(c(c3)O)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C18H11NO6S2/c20-13-8-11(5-6-12(13)17(24)25)19-15(21)14(27-18(19)26)7-9-1-3-10(4-2-9)16(22)23/h1-8,20H,(H,22,23)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,16,17,7,20,6,3,15,18,19,8,9,25,22,12,11,21,10,26,27,23,24,13,14/E:(1,2)(3,4)(22,23)(24,25)/rA:27nCCCCCCCCCONCSSCCCCCCOCOOCOO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s19;s18;d22;s22;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H11NO6S2
All Atoms:38
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.2753
Area:592.037
Solvation:-4.52561
Coulombic:-88.926
Bond Count [?]
All:29
Single:18
Double:11
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:401.415
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:3.41
LogP (Chemaxon):3.89

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Descriptor Annotations

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