3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C26H20FN3OS3 — CID 4525227

About 3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 4525227) has the molecular formula C26H20FN3OS3 and a molecular weight of 505.67 g/mol. Its IUPAC name is 3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 4525227
• Molecular Formula: C26H20FN3OS3
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.08
• IUPAC Name: 3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccc(F)c(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCc4ccccc4C)nc32)c1
• InChI: InChI=1S/C26H20FN3OS3/c1-16-12-13-20(27)21(14-16)30-23-22(34-26(30)32)24(31)29(19-10-4-3-5-11-19)25(28-23)33-15-18-9-7-6-8-17(18)2/h3-14H,15H2,1-2H3
• InChIKey: NFPYVQQAUVPCAH-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 39.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 4525227) is 3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccc(F)c(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCc4ccccc4C)nc32)c1.

What is the InChIKey of 3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is NFPYVQQAUVPCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3OS3/c1-16-12-13-20(27)21(14-16)30-23-22(34-26(30)32)24(31)29(19-10-4-3-5-11-19)25(28-23)33-15-18-9-7-6-8-17(18)2/h3-14H,15H2,1-2H3.

What are the key properties of 3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 505.67 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluoro-5-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 4525227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).