3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C24H20ClFN4O2S3 — CID 3539550

About 3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3539550) has the molecular formula C24H20ClFN4O2S3 and a molecular weight of 547.10 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 3539550
• Molecular Formula: C24H20ClFN4O2S3
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.04
• IUPAC Name: 3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1cc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)N4CCCC4)nc32)ccc1Cl
• InChI: InChI=1S/C24H20ClFN4O2S3/c1-14-12-17(8-9-18(14)25)29-21-20(35-24(29)33)22(32)30(16-6-4-15(26)5-7-16)23(27-21)34-13-19(31)28-10-2-3-11-28/h4-9,12H,2-3,10-11,13H2,1H3
• InChIKey: BISCYDVTFPQEPO-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 60.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3539550) is 3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1cc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)N4CCCC4)nc32)ccc1Cl.

What is the InChIKey of 3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is BISCYDVTFPQEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O2S3/c1-14-12-17(8-9-18(14)25)29-21-20(35-24(29)33)22(32)30(16-6-4-15(26)5-7-16)23(27-21)34-13-19(31)28-10-2-3-11-28/h4-9,12H,2-3,10-11,13H2,1H3.

What are the key properties of 3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 547.10 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3539550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).