N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide

C14H7ClN4O5S — CID 2337296

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H7ClN4O5S/c15-7-1-4-10-12(5-7)25-14(16-10)17-13(20)9-3-2-8(18(21)22)6-11(9)19(23)24/h1-6H,(H,16,17,20)
InChIKeyBTNBFMCZWKEKAU-UHFFFAOYSA-N
MW378.75 g/mol
LogP4.02
Rot. Bonds4

About N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide (PubChem CID 2337296) has the molecular formula C14H7ClN4O5S and a molecular weight of 378.75 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
PubChem CID2337296
Molecular FormulaC14H7ClN4O5S
Molecular Weight378.75 g/mol
Exact Mass377.98
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H7ClN4O5S/c15-7-1-4-10-12(5-7)25-14(16-10)17-13(20)9-3-2-8(18(21)22)6-11(9)19(23)24/h1-6H,(H,16,17,20)
InChIKeyBTNBFMCZWKEKAU-UHFFFAOYSA-N
XLogP4.02
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.75
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide 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

2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 4506378
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
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
5-chloro-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 3629778
2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 5176488
2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 1314620
N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide
CID 3512224

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide (CID 2337296) is N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide is O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide?
The InChIKey is BTNBFMCZWKEKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN4O5S/c15-7-1-4-10-12(5-7)25-14(16-10)17-13(20)9-3-2-8(18(21)22)6-11(9)19(23)24/h1-6H,(H,16,17,20).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide has a molecular weight of 378.75 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide is sourced from PubChem (CID 2337296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).