2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide

C15H9Cl2N3O3S — CID 1314620

IUPAC2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
SMILESCc1cc2sc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)nc2cc1Cl
InChIInChI=1S/C15H9Cl2N3O3S/c1-7-4-13-12(6-10(7)16)18-15(24-13)19-14(21)9-3-2-8(20(22)23)5-11(9)17/h2-6H,1H3,(H,18,19,21)
InChIKeyVAWNGKUXZMEHMU-UHFFFAOYSA-N
MW382.23 g/mol
LogP5.07
Rot. Bonds3

About 2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide

2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide (PubChem CID 1314620) has the molecular formula C15H9Cl2N3O3S and a molecular weight of 382.23 g/mol. Its IUPAC name is 2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
PubChem CID1314620
Molecular FormulaC15H9Cl2N3O3S
Molecular Weight382.23 g/mol
Exact Mass380.97
IUPAC Name2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
SMILESCc1cc2sc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)nc2cc1Cl
InChIInChI=1S/C15H9Cl2N3O3S/c1-7-4-13-12(6-10(7)16)18-15(24-13)19-14(21)9-3-2-8(20(22)23)5-11(9)17/h2-6H,1H3,(H,18,19,21)
InChIKeyVAWNGKUXZMEHMU-UHFFFAOYSA-N
XLogP5.07
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.23
LogP ≤ 55.07
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

2,4-dichloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 979290
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
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
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127781
2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7524836
2-chloro-N-[(2S)-3-methyl-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55944699
N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 4502392
2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 39015982
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 4506378

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide (CID 1314620) is 2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide is Cc1cc2sc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)nc2cc1Cl.
What is the InChIKey of 2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The InChIKey is VAWNGKUXZMEHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O3S/c1-7-4-13-12(6-10(7)16)18-15(24-13)19-14(21)9-3-2-8(20(22)23)5-11(9)17/h2-6H,1H3,(H,18,19,21).
What are the key properties of 2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide has a molecular weight of 382.23 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 1314620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).