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Chemical ID: 7143892
Chemical ID:
7143892
Name [?]:
2-hydroxy-5-[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)C(=O)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)14-7-8-16(22)15(10-14)19(24)25/h3-11,22H,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,6,8,5,9,19,20,10,23,2,7,4,18,22,21,11,12,24,15,14,27,13,25,26,16,17/E:(1,2)(3,4)(5,6)(24,25)/rA:27nCCCCCCCCCCCCONCSSCCCCCCCOOO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s11s15;s14;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17NO4S2 |
All Atoms: | 44 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5813 |
Area: | 604.829 |
Solvation: | -3.53939 |
Coulombic: | -62.7174 |
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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