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Chemical ID: 6215786
Chemical ID:
6215786
Name [?]:
N-(5-methyl-4-phenyl-thiazol-2-yl)-4-nitro-benzamide
SMILES [?]:
Cc1c(nc(s1)NC(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3
InChi [?]:
InChI=1/C17H13N3O3S/c1-11-15(12-5-3-2-4-6-12)18-17(24-11)19-16(21)13-7-9-14(10-8-13)20(22)23/h2-10H,1H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,20,24,11,15,12,14,2,19,10,13,3,8,5,4,7,16,9,17,18,6/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:20.5/rA:24nCCCNCSNCOCCCCCCN+OO-CCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;d16;s16;s3;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N3O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.5582 |
Area: | 545.481 |
Solvation: | -8.07883 |
Coulombic: | -39.979 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.45 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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