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

C25H18ClN3O2S3 — CID 3642996

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

5-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3642996) has the molecular formula C25H18ClN3O2S3 and a molecular weight of 524.09 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 3642996
• Molecular Formula: C25H18ClN3O2S3
• Molecular Weight: 524.09 g/mol
• Exact Mass: 523.02
• IUPAC Name: 5-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: COc1ccccc1-n1c(SCc2ccc(Cl)cc2)nc2c(sc(=S)n2-c2ccccc2)c1=O
• InChI: InChI=1S/C25H18ClN3O2S3/c1-31-20-10-6-5-9-19(20)29-23(30)21-22(28(25(32)34-21)18-7-3-2-4-8-18)27-24(29)33-15-16-11-13-17(26)14-12-16/h2-14H,15H2,1H3
• InChIKey: HDCDAICXFAFGKA-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 49.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.09
LogP ≤ 5	6.92
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 5-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3642996) is 5-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccccc1-n1c(SCc2ccc(Cl)cc2)nc2c(sc(=S)n2-c2ccccc2)c1=O.

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

The InChIKey is HDCDAICXFAFGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2S3/c1-31-20-10-6-5-9-19(20)29-23(30)21-22(28(25(32)34-21)18-7-3-2-4-8-18)27-24(29)33-15-16-11-13-17(26)14-12-16/h2-14H,15H2,1H3.

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

5-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 524.09 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3642996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).