2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide

C14H7BrClN3O3S — CID 4506378

IUPAC2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H7BrClN3O3S/c15-10-3-2-8(19(21)22)6-9(10)13(20)18-14-17-11-4-1-7(16)5-12(11)23-14/h1-6H,(H,17,18,20)
InChIKeyAACBEYOHBLMXEE-UHFFFAOYSA-N
MW412.65 g/mol
LogP4.87
Rot. Bonds3

About 2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide

2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide (PubChem CID 4506378) has the molecular formula C14H7BrClN3O3S and a molecular weight of 412.65 g/mol. Its IUPAC name is 2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
PubChem CID4506378
Molecular FormulaC14H7BrClN3O3S
Molecular Weight412.65 g/mol
Exact Mass410.91
IUPAC Name2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H7BrClN3O3S/c15-10-3-2-8(19(21)22)6-9(10)13(20)18-14-17-11-4-1-7(16)5-12(11)23-14/h1-6H,(H,17,18,20)
InChIKeyAACBEYOHBLMXEE-UHFFFAOYSA-N
XLogP4.87
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.65
LogP ≤ 54.87
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'}

Analyze 2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide
CID 112811856
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
2-bromo-N-(2-bromo-4-chlorophenyl)-5-nitrobenzamide
CID 81027167
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 5176488
2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 43952178
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 19211081

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide (CID 4506378) is 2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide is O=C(Nc1nc2ccc(Cl)cc2s1)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The InChIKey is AACBEYOHBLMXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClN3O3S/c15-10-3-2-8(19(21)22)6-9(10)13(20)18-14-17-11-4-1-7(16)5-12(11)23-14/h1-6H,(H,17,18,20).
What are the key properties of 2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide has a molecular weight of 412.65 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 4506378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).