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

C20H13ClFN3O3S3 — CID 3539549

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

2-[[3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (PubChem CID 3539549) has the molecular formula C20H13ClFN3O3S3 and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-[[3-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
• PubChem CID: 3539549
• Molecular Formula: C20H13ClFN3O3S3
• Molecular Weight: 493.99 g/mol
• Exact Mass: 492.98
• IUPAC Name: 2-[[3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid
• SMILES: Cc1cc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)O)nc32)ccc1Cl
• InChI: InChI=1S/C20H13ClFN3O3S3/c1-10-8-13(6-7-14(10)21)24-17-16(31-20(24)29)18(28)25(12-4-2-11(22)3-5-12)19(23-17)30-9-15(26)27/h2-8H,9H2,1H3,(H,26,27)
• InChIKey: DKKTUKCVWLELRJ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 77.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
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 2-[[3-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid (CID 3539549) is 2-[[3-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-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-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is Cc1cc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)O)nc32)ccc1Cl.

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

The InChIKey is DKKTUKCVWLELRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O3S3/c1-10-8-13(6-7-14(10)21)24-17-16(31-20(24)29)18(28)25(12-4-2-11(22)3-5-12)19(23-17)30-9-15(26)27/h2-8H,9H2,1H3,(H,26,27).

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

2-[[3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid has a molecular weight of 493.99 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-chloro-3-methylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3539549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).