2-(1,3-benzothiazol-2-yl)-4-(N-tert-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one

C23H24N4O2S — CID 135629002

About 2-(1,3-benzothiazol-2-yl)-4-(N-tert-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-(N-tert-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one (PubChem CID 135629002) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(N-tert-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-4-(N-tert-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
• PubChem CID: 135629002
• Molecular Formula: C23H24N4O2S
• Molecular Weight: 420.54 g/mol
• Exact Mass: 420.16
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-(N-tert-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
• SMILES: COc1ccc(-c2[nH]n(-c3nc4ccccc4s3)c(=O)c2/C(C)=N/C(C)(C)C)cc1
• InChI: InChI=1S/C23H24N4O2S/c1-14(25-23(2,3)4)19-20(15-10-12-16(29-5)13-11-15)26-27(21(19)28)22-24-17-8-6-7-9-18(17)30-22/h6-13,26H,1-5H3/b25-14+
• InChIKey: VKNWVATYELBDHF-AFUMVMLFSA-N
• XLogP: 5.06
• TPSA: 72.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.54
LogP ≤ 5	5.06
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-(N-tert-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(N-tert-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one (CID 135629002) is 2-(1,3-benzothiazol-2-yl)-4-(N-tert-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(N-tert-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3nc4ccccc4s3)c(=O)c2/C(C)=N/C(C)(C)C)cc1.

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

The InChIKey is VKNWVATYELBDHF-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-14(25-23(2,3)4)19-20(15-10-12-16(29-5)13-11-15)26-27(21(19)28)22-24-17-8-6-7-9-18(17)30-22/h6-13,26H,1-5H3/b25-14+.

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

2-(1,3-benzothiazol-2-yl)-4-(N-tert-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one has a molecular weight of 420.54 g/mol, XLogP of 5.06, 4 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-(N-tert-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135629002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).