6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine

C13H14ClN3O2S — CID 96710418

IUPAC6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1cc(Cl)cc2sc(NC3CCCCC3)nc12
InChIInChI=1S/C13H14ClN3O2S/c14-8-6-10(17(18)19)12-11(7-8)20-13(16-12)15-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,15,16)
InChIKeyQSYQKPIYWIMFLQ-UHFFFAOYSA-N
MW311.79 g/mol
LogP4.60
Rot. Bonds3

About 6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine

6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine (PubChem CID 96710418) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine
PubChem CID96710418
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1cc(Cl)cc2sc(NC3CCCCC3)nc12
InChIInChI=1S/C13H14ClN3O2S/c14-8-6-10(17(18)19)12-11(7-8)20-13(16-12)15-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,15,16)
InChIKeyQSYQKPIYWIMFLQ-UHFFFAOYSA-N
XLogP4.60
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 54.60
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

6-chloro-N-cyclobutyl-1,3-benzothiazol-2-amine
CID 79525447
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
N-cyclohexyl-3,5-dinitrothiophen-2-amine
CID 102130217
N-cyclohexyl-4,7-difluoro-1,3-benzothiazol-2-amine
CID 82549515
3-chloro-N-cyclohexyl-[1,3]thiazolo[4,5-c]pyridazin-6-amine
CID 71561272
6-chloro-N-cyclohexyl-3-nitropyridin-2-amine
CID 43152693
5-chloro-N-cyclohexyl-6-methoxy-1,3-benzothiazol-2-amine
CID 82549300
6-chloro-N-(3-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 79528935
N-cycloheptyl-6-methyl-1,3-benzothiazol-2-amine
CID 78908885
4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate
CID 7038580
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
N-cyclohexyl-4-(2,6-dimethylphenyl)-1,3-benzothiazol-2-amine
CID 155748502

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine (CID 96710418) is 6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine is O=[N+]([O-])c1cc(Cl)cc2sc(NC3CCCCC3)nc12.
What is the InChIKey of 6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine?
The InChIKey is QSYQKPIYWIMFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c14-8-6-10(17(18)19)12-11(7-8)20-13(16-12)15-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,15,16).
What are the key properties of 6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine?
6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine has a molecular weight of 311.79 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclohexyl-4-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 96710418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).