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

C28H23N3O4S3 — CID 3312114

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

5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3312114) has the molecular formula C28H23N3O4S3 and a molecular weight of 561.71 g/mol. Its IUPAC name is 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 3312114
• Molecular Formula: C28H23N3O4S3
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.09
• IUPAC Name: 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: COc1ccc(C(C)=O)cc1CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccccc1OC
• InChI: InChI=1S/C28H23N3O4S3/c1-17(32)18-13-14-22(34-2)19(15-18)16-37-27-29-25-24(38-28(36)30(25)20-9-5-4-6-10-20)26(33)31(27)21-11-7-8-12-23(21)35-3/h4-15H,16H2,1-3H3
• InChIKey: FWRIWRVYBZQWRA-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 75.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3312114) is 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc(C(C)=O)cc1CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccccc1OC.

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

The InChIKey is FWRIWRVYBZQWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S3/c1-17(32)18-13-14-22(34-2)19(15-18)16-37-27-29-25-24(38-28(36)30(25)20-9-5-4-6-10-20)26(33)31(27)21-11-7-8-12-23(21)35-3/h4-15H,16H2,1-3H3.

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

5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 561.71 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-(2-methoxyphenyl)-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3312114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).