N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

C26H25FN4O2S3 — CID 3660221

About N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 3660221) has the molecular formula C26H25FN4O2S3 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• PubChem CID: 3660221
• Molecular Formula: C26H25FN4O2S3
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.11
• IUPAC Name: N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)NC3CCCC3)nc3c(sc(=S)n3-c3cc(C)ccc3F)c2=O)cc1
• InChI: InChI=1S/C26H25FN4O2S3/c1-15-7-10-18(11-8-15)30-24(33)22-23(29-25(30)35-14-21(32)28-17-5-3-4-6-17)31(26(34)36-22)20-13-16(2)9-12-19(20)27/h7-13,17H,3-6,14H2,1-2H3,(H,28,32)
• InChIKey: DEAZGWSSHRLIIX-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
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 N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The IUPAC name of N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 3660221) is N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)NC3CCCC3)nc3c(sc(=S)n3-c3cc(C)ccc3F)c2=O)cc1.

What is the InChIKey of N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The InChIKey is DEAZGWSSHRLIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2S3/c1-15-7-10-18(11-8-15)30-24(33)22-23(29-25(30)35-14-21(32)28-17-5-3-4-6-17)31(26(34)36-22)20-13-16(2)9-12-19(20)27/h7-13,17H,3-6,14H2,1-2H3,(H,28,32).

What are the key properties of N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 540.71 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[[3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 3660221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).