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Chemical ID: 7143347
Chemical ID:
7143347
Name [?]:
4-methyl-3-[5-(2-methyl-3-phenyl-prop-2-enylidene)-4-oxo-thiazol-2-yl]amino-benzoic acid
SMILES [?]:
Cc1ccc(cc1NC2=NC(=O)C(=CC(=Cc3ccccc3)C)S2)C(=O)O
InChi [?]:
InChI=1/C21H18N2O3S/c1-13(10-15-6-4-3-5-7-15)11-18-19(24)23-21(27-18)22-17-12-16(20(25)26)9-8-14(17)2/h3-12H,1-2H3,(H,25,26)(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:23,1,20,19,21,18,22,3,4,16,14,6,15,2,17,5,7,13,11,25,9,8,10,12,26,27,24/E:(4,5)(6,7)(25,26)/rA:27nCCCCCCCNCNCOCCCCCCCCCCCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s11;w13;s14;w15;s16;s17;d18;s19;d20;d17s21;s15;s9s13;s5;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O3S |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.7719 |
Area: | 588.742 |
Solvation: | -2.94664 |
Coulombic: | -58.3252 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.03 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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