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Chemical ID: 5650000
Chemical ID:
5650000
Name [?]:
N-(5,5-dimethyl-7-oxo-4,6-dihydrobenzothiazol-2-yl)-3-nitro-benzamide
SMILES [?]:
CC1(Cc2c(sc(n2)NC(=O)c3cccc(c3)[N+](=O)[O-])C(=O)C1)C
InChi [?]:
InChI=1/C16H15N3O4S/c1-16(2)7-11-13(12(20)8-16)24-15(17-11)18-14(21)9-4-3-5-10(6-9)19(22)23/h3-6H,7-8H2,1-2H3,(H,17,18,21)
InChi Info:
AuxInfo=1/1/N:1,24,14,13,15,17,3,23,12,16,4,21,5,10,7,2,8,9,18,22,11,19,20,6/E:(1,2)(22,23)/CRV:19.5/rA:24nCCCCCSCNNCOCCCCCCN+OO-COCC/rB:s1;s2;s3;d4;s5;s6;s4d7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s5;d21;s2s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N3O4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.09096 |
Area: | 530.647 |
Solvation: | -9.17522 |
Coulombic: | -44.5494 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 345.374 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.23 |
LogP (Chemaxon): | 2.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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