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Chemical ID: 7514778
Chemical ID:
7514778
Name [?]:
3-[5-[(2,4-dimethoxyphenyl)methylene]-4-oxo-thiazol-2-yl]aminobenzoic acid
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)N=C(S2)Nc3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C19H16N2O5S/c1-25-14-7-6-11(15(10-14)26-2)9-16-17(22)21-19(27-16)20-13-5-3-4-12(8-13)18(23)24/h3-10H,1-2H3,(H,23,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,21,22,20,5,4,24,11,8,6,23,19,3,7,12,13,25,16,18,15,14,26,27,2,9,17/E:(23,24)/rA:27nCOCCCCCCOCCCCONCSNCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O5S |
All Atoms: | 43 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.0332 |
Area: | 590.589 |
Solvation: | -4.73153 |
Coulombic: | -70.886 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.8 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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