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

C24H20ClFN4O3S3 — CID 5093422

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

3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 5093422) has the molecular formula C24H20ClFN4O3S3 and a molecular weight of 563.10 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 5093422
• Molecular Formula: C24H20ClFN4O3S3
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.04
• IUPAC Name: 3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)N3CCCC3)nc21
• InChI: InChI=1S/C24H20ClFN4O3S3/c1-33-18-9-4-14(25)12-17(18)30-21-20(36-24(30)34)22(32)29(16-7-5-15(26)6-8-16)23(27-21)35-13-19(31)28-10-2-3-11-28/h4-9,12H,2-3,10-11,13H2,1H3
• InChIKey: QSPHFEBJGLZOLY-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 69.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 5093422) is 3-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)N3CCCC3)nc21.

What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-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 QSPHFEBJGLZOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O3S3/c1-33-18-9-4-14(25)12-17(18)30-21-20(36-24(30)34)22(32)29(16-7-5-15(26)6-8-16)23(27-21)35-13-19(31)28-10-2-3-11-28/h4-9,12H,2-3,10-11,13H2,1H3.

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

3-(5-chloro-2-methoxyphenyl)-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 563.10 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-methoxyphenyl)-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 5093422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).