5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C26H19ClFN3OS3 — CID 3542026

About 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3542026) has the molecular formula C26H19ClFN3OS3 and a molecular weight of 540.11 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 3542026
• Molecular Formula: C26H19ClFN3OS3
• Molecular Weight: 540.11 g/mol
• Exact Mass: 539.04
• IUPAC Name: 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCc4ccccc4Cl)nc32)cc1
• InChI: InChI=1S/C26H19ClFN3OS3/c1-2-16-7-11-19(12-8-16)30-23-22(35-26(30)33)24(32)31(20-13-9-18(28)10-14-20)25(29-23)34-15-17-5-3-4-6-21(17)27/h3-14H,2,15H2,1H3
• InChIKey: XTZPBCFTCZLRCS-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 39.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.11
LogP ≤ 5	7.61
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 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3542026) is 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCc4ccccc4Cl)nc32)cc1.

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

The InChIKey is XTZPBCFTCZLRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3OS3/c1-2-16-7-11-19(12-8-16)30-23-22(35-26(30)33)24(32)31(20-13-9-18(28)10-14-20)25(29-23)34-15-17-5-3-4-6-21(17)27/h3-14H,2,15H2,1H3.

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

5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 540.11 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorophenyl)methylsulfanyl]-3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3542026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).