N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide

C17H17N3O4S — CID 4030943

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4S/c1-9-10(5-4-6-12(9)20(23)24)15(22)19-16-18-11-7-17(2,3)8-13(21)14(11)25-16/h4-6H,7-8H2,1-3H3,(H,18,19,22)
InChIKeyLKPRUJRZMGAVDC-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.77
Rot. Bonds3

About N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide (PubChem CID 4030943) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
PubChem CID4030943
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4S/c1-9-10(5-4-6-12(9)20(23)24)15(22)19-16-18-11-7-17(2,3)8-13(21)14(11)25-16/h4-6H,7-8H2,1-3H3,(H,18,19,22)
InChIKeyLKPRUJRZMGAVDC-UHFFFAOYSA-N
XLogP3.77
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 7266998
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)quinoline-5-carboxamide
CID 43816300
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide
CID 112833798
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 855742
(E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1304217
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-oxidopyridin-1-ium-2-carboxamide
CID 60510906
N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide
CID 71880135
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,2-oxazole-5-carboxamide
CID 18587211
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methyl-1,3-oxazole-2-carboxamide
CID 167772342
N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 3554720
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 55647168
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethoxybenzamide
CID 3219049

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide (CID 4030943) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cccc1[N+](=O)[O-].
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The InChIKey is LKPRUJRZMGAVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-9-10(5-4-6-12(9)20(23)24)15(22)19-16-18-11-7-17(2,3)8-13(21)14(11)25-16/h4-6H,7-8H2,1-3H3,(H,18,19,22).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide has a molecular weight of 359.41 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 4030943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).