Chemical ID: 7143890

CC(C)c1ccc(cc1)C=C2C(=O)N(C(=S)S2)c3ccc(c(c3)O)C(=O)O
Chemical ID:
7143890
Name [?]:
2-hydroxy-4-[5-[(4-isopropylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-benzoic acid
SMILES [?]:
CC(C)c1ccc(cc1)C=C2C(=O)N(C(=S)S2)c3ccc(c(c3)O)C(=O)O
InChi [?]:
InChI=1/C20H17NO4S2/c1-11(2)13-5-3-12(4-6-13)9-17-18(23)21(20(26)27-17)14-7-8-15(19(24)25)16(22)10-14/h3-11,22H,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,6,8,5,9,19,20,10,23,2,7,4,18,21,22,11,12,25,15,14,24,13,26,27,16,17/E:(1,2)(3,4)(5,6)(24,25)/rA:27nCCCCCCCCCCCCONCSSCCCCCCOCOO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s11s15;s14;s18;d19;s20;d21;d18s22;s22;s21;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17NO4S2
All Atoms:44
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.4784
Area:604.528
Solvation:-3.63479
Coulombic:-62.7613
Bond Count [?]
All:29
Single:19
Double:10
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:399.485
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:5.2
LogP (Chemaxon):5.56

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