2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one

C26H19N5OS2 — CID 2926568

About 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one (PubChem CID 2926568) has the molecular formula C26H19N5OS2 and a molecular weight of 481.61 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one
• PubChem CID: 2926568
• Molecular Formula: C26H19N5OS2
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.10
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one
• SMILES: Cc1ccc2nc(-c3ccc(/N=C/c4c(C)[nH]n(-c5nc6ccccc6s5)c4=O)cc3)sc2c1
• InChI: InChI=1S/C26H19N5OS2/c1-15-7-12-21-23(13-15)33-24(28-21)17-8-10-18(11-9-17)27-14-19-16(2)30-31(25(19)32)26-29-20-5-3-4-6-22(20)34-26/h3-14,30H,1-2H3/b27-14+
• InChIKey: RWDCQTXUYYSCBD-MZJWZYIUSA-N
• XLogP: 6.42
• TPSA: 75.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	6.42
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-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one (CID 2926568) is 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one is Cc1ccc2nc(-c3ccc(/N=C/c4c(C)[nH]n(-c5nc6ccccc6s5)c4=O)cc3)sc2c1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one?

The InChIKey is RWDCQTXUYYSCBD-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H19N5OS2/c1-15-7-12-21-23(13-15)33-24(28-21)17-8-10-18(11-9-17)27-14-19-16(2)30-31(25(19)32)26-29-20-5-3-4-6-22(20)34-26/h3-14,30H,1-2H3/b27-14+.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one?

2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one has a molecular weight of 481.61 g/mol, XLogP of 6.42, 4 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-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 2926568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).