5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C25H25N3O2S3 — CID 4256734

About 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 4256734) has the molecular formula C25H25N3O2S3 and a molecular weight of 495.70 g/mol. Its IUPAC name is 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 4256734
• Molecular Formula: C25H25N3O2S3
• Molecular Weight: 495.70 g/mol
• Exact Mass: 495.11
• IUPAC Name: 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC(=O)C(C)(C)C)nc32)c(C)c1
• InChI: InChI=1S/C25H25N3O2S3/c1-15-11-12-18(16(2)13-15)28-21-20(33-24(28)31)22(30)27(17-9-7-6-8-10-17)23(26-21)32-14-19(29)25(3,4)5/h6-13H,14H2,1-5H3
• InChIKey: XIHWVJQVGGBODD-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 56.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.70
LogP ≤ 5	6.29
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-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 4256734) is 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC(=O)C(C)(C)C)nc32)c(C)c1.

What is the InChIKey of 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is XIHWVJQVGGBODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S3/c1-15-11-12-18(16(2)13-15)28-21-20(33-24(28)31)22(30)27(17-9-7-6-8-10-17)23(26-21)32-14-19(29)25(3,4)5/h6-13H,14H2,1-5H3.

What are the key properties of 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 495.70 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2,4-dimethylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 4256734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).