N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

C25H23FN4O3S3 — CID 98351119

About N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 98351119) has the molecular formula C25H23FN4O3S3 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• PubChem CID: 98351119
• Molecular Formula: C25H23FN4O3S3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.09
• IUPAC Name: N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc2c(sc(=S)n2C[C@H]2CCCO2)c(=O)n1-c1ccc(F)cc1)NCc1ccccc1
• InChI: InChI=1S/C25H23FN4O3S3/c26-17-8-10-18(11-9-17)30-23(32)21-22(29(25(34)36-21)14-19-7-4-12-33-19)28-24(30)35-15-20(31)27-13-16-5-2-1-3-6-16/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,27,31)/t19-/m1/s1
• InChIKey: JGCITHWWWGEWEB-LJQANCHMSA-N
• XLogP: 4.70
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The IUPAC name of N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 98351119) is N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is O=C(CSc1nc2c(sc(=S)n2C[C@H]2CCCO2)c(=O)n1-c1ccc(F)cc1)NCc1ccccc1.

What is the InChIKey of N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The InChIKey is JGCITHWWWGEWEB-LJQANCHMSA-N. The full InChI is InChI=1S/C25H23FN4O3S3/c26-17-8-10-18(11-9-17)30-23(32)21-22(29(25(34)36-21)14-19-7-4-12-33-19)28-24(30)35-15-20(31)27-13-16-5-2-1-3-6-16/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,27,31)/t19-/m1/s1.

What are the key properties of N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 542.68 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 98351119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).