2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

About 2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 3767949) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name	2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
PubChem CID	3767949
Molecular Formula	C20H17ClN4OS
Molecular Weight	396.90 g/mol
Exact Mass	396.08
IUPAC Name	2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILES	C/C(=N\Cc1ccccc1Cl)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChI	InChI=1S/C20H17ClN4OS/c1-12(22-11-14-7-3-4-8-15(14)21)18-13(2)24-25(19(18)26)20-23-16-9-5-6-10-17(16)27-20/h3-10,24H,11H2,1-2H3/b22-12+
InChIKey	IETSGUFZDNKDMW-WSDLNYQXSA-N
XLogP	4.75
TPSA	63.04 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.90
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (CID 3767949) is 2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is C/C(=N\Cc1ccccc1Cl)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?

The InChIKey is IETSGUFZDNKDMW-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-12(22-11-14-7-3-4-8-15(14)21)18-13(2)24-25(19(18)26)20-23-16-9-5-6-10-17(16)27-20/h3-10,24H,11H2,1-2H3/b22-12+.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?

2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 396.90 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 3767949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).