6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one

C25H18ClN3O3S2 — CID 23905354

About 6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one

6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one (PubChem CID 23905354) has the molecular formula C25H18ClN3O3S2 and a molecular weight of 508.02 g/mol. Its IUPAC name is 6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one.

Molecular Properties

• Compound Name: 6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one
• PubChem CID: 23905354
• Molecular Formula: C25H18ClN3O3S2
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.05
• IUPAC Name: 6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one
• SMILES: Cc1c(-n2c(=O)cc(-c3ccc(-c4ccc(Cl)cc4)o3)sc2=S)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C25H18ClN3O3S2/c1-15-23(24(31)29(27(15)2)18-6-4-3-5-7-18)28-22(30)14-21(34-25(28)33)20-13-12-19(32-20)16-8-10-17(26)11-9-16/h3-14H,1-2H3
• InChIKey: PPRNTHXTDLKDDK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 62.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ester_C(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one?

The IUPAC name of 6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one (CID 23905354) is 6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one.

What is the SMILES notation for 6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one?

The canonical SMILES for 6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one is Cc1c(-n2c(=O)cc(-c3ccc(-c4ccc(Cl)cc4)o3)sc2=S)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one?

The InChIKey is PPRNTHXTDLKDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O3S2/c1-15-23(24(31)29(27(15)2)18-6-4-3-5-7-18)28-22(30)14-21(34-25(28)33)20-13-12-19(32-20)16-8-10-17(26)11-9-16/h3-14H,1-2H3.

What are the key properties of 6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one?

6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one has a molecular weight of 508.02 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(4-chlorophenyl)furan-2-yl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one is sourced from PubChem (CID 23905354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).