Chemical ID: 7143433

CC(=O)Nc1ccc(cc1)NC2=NC(=O)C(=C3c4ccccc4N(C3=O)CC(=O)O)S2
Chemical ID:
7143433
Name [?]:
2-[3-[2-(4-acetamidophenyl)amino-4-oxo-thiazol-5-ylidene]-2-oxo-indolin-1-yl]acetic acid
SMILES [?]:
CC(=O)Nc1ccc(cc1)NC2=NC(=O)C(=C3c4ccccc4N(C3=O)CC(=O)O)S2
InChi [?]:
InChI=1/C21H16N4O5S/c1-11(26)22-12-6-8-13(9-7-12)23-21-24-19(29)18(31-21)17-14-4-2-3-5-15(14)25(20(17)30)10-16(27)28/h2-9H,10H2,1H3,(H,22,26)(H,27,28)(H,23,24,29)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,22,6,10,7,9,27,2,5,8,18,23,28,17,16,14,25,12,4,11,13,24,3,29,30,15,26,31/E:(6,7)(8,9)(27,28)/rA:31nCCONCCCCCCNCNCOCCCCCCCCNCOCCOOS/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s23;s17s24;d25;s24;s27;d28;s28;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H16N4O5S
All Atoms:47
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:10.821
Area:641.469
Solvation:-5.21573
Coulombic:-89.2991
Bond Count [?]
All:34
Single:22
Double:12
Rotors:6
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:436.442
H-Bond Donors:3
H-Bond Acceptors:9
XLogP:0.58
LogP (Chemaxon):1.72

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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