6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C19H15N3O2S3 — CID 3435670

About 6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3435670) has the molecular formula C19H15N3O2S3 and a molecular weight of 413.55 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 3435670
• Molecular Formula: C19H15N3O2S3
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.03
• IUPAC Name: 6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: CCOc1ccc(-n2c(=S)[nH]c3c(sc(=S)n3-c3ccccc3)c2=O)cc1
• InChI: InChI=1S/C19H15N3O2S3/c1-2-24-14-10-8-13(9-11-14)22-17(23)15-16(20-18(22)25)21(19(26)27-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,20,25)
• InChIKey: SYCKDHSSYCTHCI-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 51.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
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 6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3435670) is 6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccc(-n2c(=S)[nH]c3c(sc(=S)n3-c3ccccc3)c2=O)cc1.

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

The InChIKey is SYCKDHSSYCTHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S3/c1-2-24-14-10-8-13(9-11-14)22-17(23)15-16(20-18(22)25)21(19(26)27-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,20,25).

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

6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 413.55 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethoxyphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3435670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).