2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one

C27H24N4OS2 — CID 4183663

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

2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one (PubChem CID 4183663) has the molecular formula C27H24N4OS2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
• PubChem CID: 4183663
• Molecular Formula: C27H24N4OS2
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.14
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
• SMILES: C/C(=N\c1ccc(C)cc1)c1c(CSc2ccc(C)cc2)[nH]n(-c2nc3ccccc3s2)c1=O
• InChI: InChI=1S/C27H24N4OS2/c1-17-8-12-20(13-9-17)28-19(3)25-23(16-33-21-14-10-18(2)11-15-21)30-31(26(25)32)27-29-22-6-4-5-7-24(22)34-27/h4-15,30H,16H2,1-3H3/b28-19+
• InChIKey: XLINGIJECXJNKL-TURZUDJPSA-N
• XLogP: 6.83
• TPSA: 63.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one (CID 4183663) is 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one is C/C(=N\c1ccc(C)cc1)c1c(CSc2ccc(C)cc2)[nH]n(-c2nc3ccccc3s2)c1=O.

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

The InChIKey is XLINGIJECXJNKL-TURZUDJPSA-N. The full InChI is InChI=1S/C27H24N4OS2/c1-17-8-12-20(13-9-17)28-19(3)25-23(16-33-21-14-10-18(2)11-15-21)30-31(26(25)32)27-29-22-6-4-5-7-24(22)34-27/h4-15,30H,16H2,1-3H3/b28-19+.

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

2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one has a molecular weight of 484.65 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 4183663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).