2-[[3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid

C20H13ClFN3O4S3 — CID 5093421

About 2-[[3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid

2-[[3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (PubChem CID 5093421) has the molecular formula C20H13ClFN3O4S3 and a molecular weight of 509.99 g/mol. Its IUPAC name is 2-[[3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
• PubChem CID: 5093421
• Molecular Formula: C20H13ClFN3O4S3
• Molecular Weight: 509.99 g/mol
• Exact Mass: 508.97
• IUPAC Name: 2-[[3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
• SMILES: COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)O)nc21
• InChI: InChI=1S/C20H13ClFN3O4S3/c1-29-14-7-2-10(21)8-13(14)25-17-16(32-20(25)30)18(28)24(12-5-3-11(22)4-6-12)19(23-17)31-9-15(26)27/h2-8H,9H2,1H3,(H,26,27)
• InChIKey: WJVZSSXGCVSVQI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
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 2-[[3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (CID 5093421) is 2-[[3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is COc1ccc(Cl)cc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)O)nc21.

What is the InChIKey of 2-[[3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid?

The InChIKey is WJVZSSXGCVSVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O4S3/c1-29-14-7-2-10(21)8-13(14)25-17-16(32-20(25)30)18(28)24(12-5-3-11(22)4-6-12)19(23-17)31-9-15(26)27/h2-8H,9H2,1H3,(H,26,27).

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

2-[[3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid has a molecular weight of 509.99 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(5-chloro-2-methoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 5093421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).