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

C16H12ClN3O3S — CID 19209985

IUPAC4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESCc1ccc2sc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])nc2c1C
InChIInChI=1S/C16H12ClN3O3S/c1-8-3-6-13-14(9(8)2)18-16(24-13)19-15(21)11-5-4-10(17)7-12(11)20(22)23/h3-7H,1-2H3,(H,18,19,21)
InChIKeyJOWCLNMHNUXRSZ-UHFFFAOYSA-N
MW361.81 g/mol
LogP4.73
Rot. Bonds3

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

4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide (PubChem CID 19209985) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
PubChem CID19209985
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESCc1ccc2sc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])nc2c1C
InChIInChI=1S/C16H12ClN3O3S/c1-8-3-6-13-14(9(8)2)18-16(24-13)19-15(21)11-5-4-10(17)7-12(11)20(22)23/h3-7H,1-2H3,(H,18,19,21)
InChIKeyJOWCLNMHNUXRSZ-UHFFFAOYSA-N
XLogP4.73
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 54.73
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

2,5-dichloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 3297562
5-chloro-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7192936
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide
CID 4621765
4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 24568671
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 735318
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7193004
2,6-dichloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 35591092
4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 697216
4-chloro-N-(3-hydroxy-4-methylphenyl)-2-nitrobenzamide
CID 64793088
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 5139354
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 4583356

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide (CID 19209985) is 4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide is Cc1ccc2sc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])nc2c1C.
What is the InChIKey of 4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The InChIKey is JOWCLNMHNUXRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c1-8-3-6-13-14(9(8)2)18-16(24-13)19-15(21)11-5-4-10(17)7-12(11)20(22)23/h3-7H,1-2H3,(H,18,19,21).
What are the key properties of 4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide has a molecular weight of 361.81 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 19209985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).