2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one

C26H20N4OS — CID 135747445

About 2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 135747445) has the molecular formula C26H20N4OS and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one
• PubChem CID: 135747445
• Molecular Formula: C26H20N4OS
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.14
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one
• SMILES: O=c1c(/C=N/C2Cc3ccccc3C2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1
• InChI: InChI=1S/C26H20N4OS/c31-25-21(16-27-20-14-18-10-4-5-11-19(18)15-20)24(17-8-2-1-3-9-17)29-30(25)26-28-22-12-6-7-13-23(22)32-26/h1-13,16,20,29H,14-15H2/b27-16+
• InChIKey: FXZXCYUJVUMGQG-JVWAILMASA-N
• XLogP: 5.03
• TPSA: 63.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one (CID 135747445) is 2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one is O=c1c(/C=N/C2Cc3ccccc3C2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one?

The InChIKey is FXZXCYUJVUMGQG-JVWAILMASA-N. The full InChI is InChI=1S/C26H20N4OS/c31-25-21(16-27-20-14-18-10-4-5-11-19(18)15-20)24(17-8-2-1-3-9-17)29-30(25)26-28-22-12-6-7-13-23(22)32-26/h1-13,16,20,29H,14-15H2/b27-16+.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one?

2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 436.54 g/mol, XLogP of 5.03, 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-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135747445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).