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Chemical ID: 7143480
Chemical ID:
7143480
Name [?]:
5-[5-[(4-carboxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-hydroxy-benzoic acid
SMILES [?]:
c1cc(ccc1C=C2C(=O)N(C(=S)S2)c3ccc(c(c3)C(=O)O)O)C(=O)O
InChi [?]:
InChI=1/C18H11NO6S2/c20-13-6-5-11(8-12(13)17(24)25)19-15(21)14(27-18(19)26)7-9-1-3-10(4-2-9)16(22)23/h1-8,20H,(H,22,23)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,16,17,7,20,6,3,15,19,18,8,9,25,21,12,11,24,10,26,27,22,23,13,14/E:(1,2)(3,4)(22,23)(24,25)/rA:27nCCCCCCCCCONCSSCCCCCCCOOOCOO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s19;d21;s21;s18;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11NO6S2 |
All Atoms: | 38 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3307 |
Area: | 592.098 |
Solvation: | -4.47178 |
Coulombic: | -88.8664 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 401.415 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.41 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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