6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C24H20N4O2S4 — CID 3436603

About 6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3436603) has the molecular formula C24H20N4O2S4 and a molecular weight of 524.72 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 3436603
• Molecular Formula: C24H20N4O2S4
• Molecular Weight: 524.72 g/mol
• Exact Mass: 524.05
• IUPAC Name: 6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: CCOc1ccc(-n2c(SCc3csc(C)n3)nc3c(sc(=S)n3-c3ccccc3)c2=O)cc1
• InChI: InChI=1S/C24H20N4O2S4/c1-3-30-19-11-9-18(10-12-19)28-22(29)20-21(26-23(28)33-14-16-13-32-15(2)25-16)27(24(31)34-20)17-7-5-4-6-8-17/h4-13H,3,14H2,1-2H3
• InChIKey: DNLQPXJKQPPJFN-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 61.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.72
LogP ≤ 5	6.42
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 6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3436603) is 6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccc(-n2c(SCc3csc(C)n3)nc3c(sc(=S)n3-c3ccccc3)c2=O)cc1.

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

The InChIKey is DNLQPXJKQPPJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S4/c1-3-30-19-11-9-18(10-12-19)28-22(29)20-21(26-23(28)33-14-16-13-32-15(2)25-16)27(24(31)34-20)17-7-5-4-6-8-17/h4-13H,3,14H2,1-2H3.

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

6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 524.72 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3436603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).