Chemical ID: 4193107

COc1cccc(c1)N2C(=O)C(=Cc3ccc(c(c3)O)O)SC2=S
Chemical ID:
4193107
Name [?]:
5-[(3,4-dihydroxyphenyl)methylene]-3-(3-methoxyphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
COc1cccc(c1)N2C(=O)C(=Cc3ccc(c(c3)O)O)SC2=S
InChi [?]:
InChI=1/C17H13NO4S2/c1-22-12-4-2-3-11(9-12)18-16(21)15(24-17(18)23)8-10-5-6-13(19)14(20)7-10/h2-9,19-20H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,15,16,19,13,8,14,7,3,17,18,12,10,23,9,21,20,11,2,24,22/rA:24nCOCCCCCCNCOCCCCCCCCOOSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s12;s9s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13NO4S2
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:8.43317
Area:538.797
Solvation:-5.03676
Coulombic:-57.7906
Bond Count [?]
All:26
Single:17
Double:9
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:359.421
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.93
LogP (Chemaxon):3.67

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