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

C27H24N4O3S — CID 135687968

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

2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-1H-pyrazol-3-one (PubChem CID 135687968) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-1H-pyrazol-3-one
• PubChem CID: 135687968
• Molecular Formula: C27H24N4O3S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.16
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-1H-pyrazol-3-one
• SMILES: COc1ccc(C/N=C(\C)c2c(-c3ccc(OC)cc3)[nH]n(-c3nc4ccccc4s3)c2=O)cc1
• InChI: InChI=1S/C27H24N4O3S/c1-17(28-16-18-8-12-20(33-2)13-9-18)24-25(19-10-14-21(34-3)15-11-19)30-31(26(24)32)27-29-22-6-4-5-7-23(22)35-27/h4-15,30H,16H2,1-3H3/b28-17+
• InChIKey: ZXERTIWZXUQUSK-OGLMXYFKSA-N
• XLogP: 5.47
• TPSA: 81.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-5-(4-methoxyphenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-1H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-1H-pyrazol-3-one (CID 135687968) is 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-1H-pyrazol-3-one.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-1H-pyrazol-3-one is COc1ccc(C/N=C(\C)c2c(-c3ccc(OC)cc3)[nH]n(-c3nc4ccccc4s3)c2=O)cc1.

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

The InChIKey is ZXERTIWZXUQUSK-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-17(28-16-18-8-12-20(33-2)13-9-18)24-25(19-10-14-21(34-3)15-11-19)30-31(26(24)32)27-29-22-6-4-5-7-23(22)35-27/h4-15,30H,16H2,1-3H3/b28-17+.

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

2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 484.58 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135687968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).