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Chemical ID: 6960578
Chemical ID:
6960578
Name [?]:
N-(4,6-dimethylbenzothiazol-2-yl)-2-methyl-3-nitro-benzamide
SMILES [?]:
Cc1cc(c2c(c1)sc(n2)NC(=O)c3cccc(c3C)[N+](=O)[O-])C
InChi [?]:
InChI=1/C17H15N3O3S/c1-9-7-10(2)15-14(8-9)24-17(18-15)19-16(21)12-5-4-6-13(11(12)3)20(22)23/h4-8H,1-3H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,24,20,16,15,17,3,7,2,4,19,14,18,6,5,12,9,10,11,21,13,22,23,8/E:(22,23)/CRV:20.5/rA:24nCCCCCCCSCNNCOCCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s18;d21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O3S |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.88586 |
Area: | 529.695 |
Solvation: | -7.35651 |
Coulombic: | -39.5653 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 341.385 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.56 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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