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Chemical ID: 4303600
Chemical ID:
4303600
Name [?]:
N-(4,6-dimethylbenzothiazol-2-yl)-3-nitro-benzamide
SMILES [?]:
Cc1cc(c2c(c1)sc(n2)NC(=O)c3cccc(c3)[N+](=O)[O-])C
InChi [?]:
InChI=1/C16H13N3O3S/c1-9-6-10(2)14-13(7-9)23-16(17-14)18-15(20)11-4-3-5-12(8-11)19(21)22/h3-8H,1-2H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,23,16,15,17,3,7,19,2,4,14,18,6,5,12,9,10,11,20,13,21,22,8/E:(21,22)/CRV:19.5/rA:23nCCCCCCCSCNNCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N3O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.11285 |
Area: | 522.051 |
Solvation: | -7.93843 |
Coulombic: | -38.8821 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 327.359 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.33 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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