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

C16H12BrN3O3S — CID 9392737

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12BrN3O3S/c1-19(9-15-18-12-4-2-3-5-14(12)24-15)16(21)10-6-7-11(17)13(8-10)20(22)23/h2-8H,9H2,1H3
InChIKeyRTZONIROOOBQQZ-UHFFFAOYSA-N
MW406.26 g/mol
LogP4.24
Rot. Bonds4

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

N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide (PubChem CID 9392737) has the molecular formula C16H12BrN3O3S and a molecular weight of 406.26 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide
PubChem CID9392737
Molecular FormulaC16H12BrN3O3S
Molecular Weight406.26 g/mol
Exact Mass404.98
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12BrN3O3S/c1-19(9-15-18-12-4-2-3-5-14(12)24-15)16(21)10-6-7-11(17)13(8-10)20(22)23/h2-8H,9H2,1H3
InChIKeyRTZONIROOOBQQZ-UHFFFAOYSA-N
XLogP4.24
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 9277503
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)-2-methoxy-N-methyl-5-nitrobenzamide
CID 9393565
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(methylsulfanylmethyl)benzamide
CID 9393692
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257259
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 35412407
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-N-methylfuran-2-carboxamide
CID 18117583
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 60787815

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide (CID 9392737) is N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide is CN(Cc1nc2ccccc2s1)C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide?
The InChIKey is RTZONIROOOBQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3S/c1-19(9-15-18-12-4-2-3-5-14(12)24-15)16(21)10-6-7-11(17)13(8-10)20(22)23/h2-8H,9H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide?
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide has a molecular weight of 406.26 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 9392737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).