Chemical ID: 7143435

Cc1ccc(cc1NC2=NC(=O)C(=C3c4ccccc4N(C3=O)CC(=O)O)S2)C(=O)O
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

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Experimental Annotations

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Descriptor Annotations

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