N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide

C15H10BrN3O3S — CID 3554720

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nc3ccc(Br)cc3s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H10BrN3O3S/c1-8-10(3-2-4-12(8)19(21)22)14(20)18-15-17-11-6-5-9(16)7-13(11)23-15/h2-7H,1H3,(H,17,18,20)
InChIKeyWTZNMNVMQMZWSP-UHFFFAOYSA-N
MW392.23 g/mol
LogP4.53
Rot. Bonds3

About N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide (PubChem CID 3554720) has the molecular formula C15H10BrN3O3S and a molecular weight of 392.23 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
PubChem CID3554720
Molecular FormulaC15H10BrN3O3S
Molecular Weight392.23 g/mol
Exact Mass390.96
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nc3ccc(Br)cc3s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H10BrN3O3S/c1-8-10(3-2-4-12(8)19(21)22)14(20)18-15-17-11-6-5-9(16)7-13(11)23-15/h2-7H,1H3,(H,17,18,20)
InChIKeyWTZNMNVMQMZWSP-UHFFFAOYSA-N
XLogP4.53
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 54.53
H-Bond Donors ≤ 51
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-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 4622508
N-(3-bromophenyl)-2-methyl-3-nitrobenzamide
CID 799056
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-hydroxybenzamide
CID 118657880
N-(4-bromo-2-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 17311397
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-(hydroxymethyl)benzamide
CID 130288197
3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide
CID 174619965
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-methyl-3-nitro-N-(1,3-thiazol-2-yl)benzamide;hydrobromide
CID 162319898
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 29277984
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 31769618

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide (CID 3554720) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2nc3ccc(Br)cc3s2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The InChIKey is WTZNMNVMQMZWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O3S/c1-8-10(3-2-4-12(8)19(21)22)14(20)18-15-17-11-6-5-9(16)7-13(11)23-15/h2-7H,1H3,(H,17,18,20).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide has a molecular weight of 392.23 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 3554720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).