Chemical ID: 7412099

c1cc(cc(c1)N2C(=O)C(=Cc3ccc(c(c3)O)O)SC2=S)C(=O)O
Chemical ID:
7412099
Name [?]:
3-[5-[(3,4-dihydroxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
c1cc(cc(c1)N2C(=O)C(=Cc3ccc(c(c3)O)O)SC2=S)C(=O)O
InChi [?]:
InChI=1/C17H11NO5S2/c19-12-5-4-9(6-13(12)20)7-14-15(21)18(17(24)25-14)11-3-1-2-10(8-11)16(22)23/h1-8,19-20H,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,14,17,11,4,12,3,5,15,16,10,8,23,21,7,19,18,9,24,25,22,20/E:(22,23)/rA:25nCCCCCCNCOCCCCCCCCOOSCSCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s16;s15;s10;s7s20;d21;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H11NO5S2
All Atoms:36
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.23682
Area:555.622
Solvation:-4.65373
Coulombic:-78.0013
Bond Count [?]
All:27
Single:17
Double:10
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:373.405
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:2.62
LogP (Chemaxon):3.44

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