N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide

C17H16N4O3S — CID 9277503

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N(C)Cc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O3S/c1-18-12-8-7-11(9-14(12)21(23)24)17(22)20(2)10-16-19-13-5-3-4-6-15(13)25-16/h3-9,18H,10H2,1-2H3
InChIKeyHAHMDHCVCXMUQT-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.52
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide (PubChem CID 9277503) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide
PubChem CID9277503
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N(C)Cc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O3S/c1-18-12-8-7-11(9-14(12)21(23)24)17(22)20(2)10-16-19-13-5-3-4-6-15(13)25-16/h3-9,18H,10H2,1-2H3
InChIKeyHAHMDHCVCXMUQT-UHFFFAOYSA-N
XLogP3.52
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.52
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-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide
CID 9392737
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate
CID 9372535
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
N-(1,3-benzothiazol-2-ylmethyl)-4-(diethylamino)-N-methylbenzamide
CID 55389866
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(phenylsulfamoyl)benzamide
CID 26419057
N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 9393565
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(methylsulfanylmethyl)benzamide
CID 9393692
N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46787802
1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257259
N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 18117537
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 35412407

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide (CID 9277503) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)N(C)Cc2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide?
The InChIKey is HAHMDHCVCXMUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-18-12-8-7-11(9-14(12)21(23)24)17(22)20(2)10-16-19-13-5-3-4-6-15(13)25-16/h3-9,18H,10H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide has a molecular weight of 356.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 9277503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).