Chemical ID: 5650000

CC1(Cc2c(sc(n2)NC(=O)c3cccc(c3)[N+](=O)[O-])C(=O)C1)C
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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Descriptor Annotations

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