3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one

C24H16N6OS3 — CID 4648456

About 3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one

3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 4648456) has the molecular formula C24H16N6OS3 and a molecular weight of 500.63 g/mol. Its IUPAC name is 3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 4648456
• Molecular Formula: C24H16N6OS3
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.05
• IUPAC Name: 3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1cccn2c(=O)c(C=NNc3nc4ccccc4s3)c(Sc3nc4ccccc4s3)nc12
• InChI: InChI=1S/C24H16N6OS3/c1-14-7-6-12-30-20(14)28-21(34-24-27-17-9-3-5-11-19(17)33-24)15(22(30)31)13-25-29-23-26-16-8-2-4-10-18(16)32-23/h2-13H,1H3,(H,26,29)
• InChIKey: GXFBIORKSMDSEQ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 84.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 4648456) is 3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)c(C=NNc3nc4ccccc4s3)c(Sc3nc4ccccc4s3)nc12.

What is the InChIKey of 3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?

The InChIKey is GXFBIORKSMDSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6OS3/c1-14-7-6-12-30-20(14)28-21(34-24-27-17-9-3-5-11-19(17)33-24)15(22(30)31)13-25-29-23-26-16-8-2-4-10-18(16)32-23/h2-13H,1H3,(H,26,29).

What are the key properties of 3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?

3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 500.63 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 4648456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).