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Chemical ID: 7143435
Chemical ID:
7143435
Name [?]:
3-[5-[1-(carboxymethyl)-2-oxo-indolin-3-ylidene]-4-oxo-thiazol-2-yl]amino-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1NC2=NC(=O)C(=C3c4ccccc4N(C3=O)CC(=O)O)S2)C(=O)O
InChi [?]:
InChI=1/C21H15N3O6S/c1-10-6-7-11(20(29)30)8-13(10)22-21-23-18(27)17(31-21)16-12-4-2-3-5-14(12)24(19(16)28)9-15(25)26/h2-8H,9H2,1H3,(H,25,26)(H,29,30)(H,22,23,27)
InChi Info:
AuxInfo=1/1/N:1,17,18,16,19,3,4,6,24,2,5,15,7,20,25,14,13,11,22,29,9,8,10,21,26,27,12,23,30,31,28/E:(25,26)(29,30)/rA:31nCCCCCCCNCNCOCCCCCCCCNCOCCOOSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;s14s21;d22;s21;s24;d25;s25;s9s13;s5;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15N3O6S |
All Atoms: | 46 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7352 |
Area: | 620.89 |
Solvation: | -4.78704 |
Coulombic: | -98.1437 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 437.426 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 1.59 |
LogP (Chemaxon): | 2.38 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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