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Chemical ID: 7143502
Chemical ID:
7143502
Name [?]:
2-hydroxy-4-[5-[(4-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-benzoic acid
SMILES [?]:
COc1ccc(cc1)C=C2C(=O)N(C(=S)S2)c3ccc(c(c3)O)C(=O)O
InChi [?]:
InChI=1/C18H13NO5S2/c1-24-12-5-2-10(3-6-12)8-15-16(21)19(18(25)26-15)11-4-7-13(17(22)23)14(20)9-11/h2-9,20H,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,5,7,18,4,8,19,9,22,6,17,3,20,21,10,11,24,14,13,23,12,25,26,2,15,16/E:(2,3)(5,6)(22,23)/rA:26nCOCCCCCCCCCONCSSCCCCCCOCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;d14;s10s14;s13;s17;d18;s19;d20;d17s21;s21;s20;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13NO5S2 |
All Atoms: | 39 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.4006 |
Area: | 573.527 |
Solvation: | -4.93758 |
Coulombic: | -68.514 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 387.432 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.71 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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