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Chemical ID: 7143427
Chemical ID:
7143427
Name [?]:
3-[5-(1-acetyl-2-oxo-indolin-3-ylidene)-4-oxo-thiazol-2-yl]amino-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1NC2=NC(=O)C(=C3c4ccccc4N(C3=O)C(=O)C)S2)C(=O)O
InChi [?]:
InChI=1/C21H15N3O5S/c1-10-7-8-12(20(28)29)9-14(10)22-21-23-18(26)17(30-21)16-13-5-3-4-6-15(13)24(11(2)25)19(16)27/h3-9H,1-2H3,(H,28,29)(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,26,17,18,16,19,3,4,6,2,24,5,15,7,20,14,13,11,22,28,9,8,10,21,25,12,23,29,30,27/E:(28,29)/rA:30nCCCCCCCNCNCOCCCCCCCCNCOCOCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;s14s21;d22;s21;d24;s24;s9s13;s5;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15N3O5S |
All Atoms: | 45 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.123 |
Area: | 594.844 |
Solvation: | -3.74806 |
Coulombic: | -80.2487 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 421.427 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.07 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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