Chemical ID: 7115015

c1cc(cc(c1)N2C(=O)C(=Cc3ccc(cc3)O)SC2=S)C(=O)O
Chemical ID:
7115015
Name [?]:
3-[5-[(4-hydroxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
c1cc(cc(c1)N2C(=O)C(=Cc3ccc(cc3)O)SC2=S)C(=O)O
InChi [?]:
InChI=1/C17H11NO4S2/c19-13-6-4-10(5-7-13)8-14-15(20)18(17(23)24-14)12-3-1-2-11(9-12)16(21)22/h1-9,19H,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,17,14,16,11,4,12,3,5,15,10,8,22,20,7,18,9,23,24,21,19/E:(4,5)(6,7)(21,22)/rA:24nCCCCCCNCOCCCCCCCCOSCSCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s15;s10;s7s19;d20;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H11NO4S2
All Atoms:35
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.0642
Area:540.917
Solvation:-3.45875
Coulombic:-62.6481
Bond Count [?]
All:26
Single:16
Double:10
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:357.406
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.6
LogP (Chemaxon):3.72

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Descriptor Annotations

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