6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C26H25FN4O3S3 — CID 92907226

About 6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 92907226) has the molecular formula C26H25FN4O3S3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 92907226
• Molecular Formula: C26H25FN4O3S3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.11
• IUPAC Name: 6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: CC[C@@H](Sc1nc2c(sc(=S)n2-c2ccccc2C)c(=O)n1-c1ccccc1F)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H25FN4O3S3/c1-3-20(23(32)29-12-14-34-15-13-29)36-25-28-22-21(24(33)31(25)19-11-7-5-9-17(19)27)37-26(35)30(22)18-10-6-4-8-16(18)2/h4-11,20H,3,12-15H2,1-2H3/t20-/m1/s1
• InChIKey: AEDATJJVYGPEHZ-HXUWFJFHSA-N
• XLogP: 5.14
• TPSA: 69.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
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 6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 92907226) is 6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CC[C@@H](Sc1nc2c(sc(=S)n2-c2ccccc2C)c(=O)n1-c1ccccc1F)C(=O)N1CCOCC1.

What is the InChIKey of 6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is AEDATJJVYGPEHZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H25FN4O3S3/c1-3-20(23(32)29-12-14-34-15-13-29)36-25-28-22-21(24(33)31(25)19-11-7-5-9-17(19)27)37-26(35)30(22)18-10-6-4-8-16(18)2/h4-11,20H,3,12-15H2,1-2H3/t20-/m1/s1.

What are the key properties of 6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 556.71 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-fluorophenyl)-3-(2-methylphenyl)-5-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 92907226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).