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Chemical ID: 6713610
Chemical ID:
6713610
Name [?]:
2-methyl-N-(6-methyl-4,5,6,7-tetrahydrobenzothiazol-2-yl)-3-nitro-benzamide
SMILES [?]:
Cc1c(cccc1[N+](=O)[O-])C(=O)Nc2nc3c(s2)CC(CC3)C
InChi [?]:
InChI=1/C16H17N3O3S/c1-9-6-7-12-14(8-9)23-16(17-12)18-15(20)11-4-3-5-13(10(11)2)19(21)22/h3-5,9H,6-8H2,1-2H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:23,1,5,4,6,21,22,19,20,2,3,16,7,17,11,14,15,13,8,12,9,10,18/E:(21,22)/CRV:19.5/rA:23cCCCCCCCN+OO-CONCNCCSCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s3;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s20;s16s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N3O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.07768 |
Area: | 518.627 |
Solvation: | -7.88799 |
Coulombic: | -37.9663 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 331.391 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.63 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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