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

C22H16FN5O4S3 — CID 3689940

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

2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 3689940) has the molecular formula C22H16FN5O4S3 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 3689940
• Molecular Formula: C22H16FN5O4S3
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.03
• IUPAC Name: 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• SMILES: Cc1cc(NC(=O)CSc2nc3c(sc(=S)n3Cc3ccco3)c(=O)n2-c2ccc(F)cc2)no1
• InChI: InChI=1S/C22H16FN5O4S3/c1-12-9-16(26-32-12)24-17(29)11-34-21-25-19-18(20(30)28(21)14-6-4-13(23)5-7-14)35-22(33)27(19)10-15-3-2-8-31-15/h2-9H,10-11H2,1H3,(H,24,26,29)
• InChIKey: KSOKNTMEOKBUNV-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 108.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 3689940) is 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

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

The canonical SMILES for 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc3c(sc(=S)n3Cc3ccco3)c(=O)n2-c2ccc(F)cc2)no1.

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

The InChIKey is KSOKNTMEOKBUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O4S3/c1-12-9-16(26-32-12)24-17(29)11-34-21-25-19-18(20(30)28(21)14-6-4-13(23)5-7-14)35-22(33)27(19)10-15-3-2-8-31-15/h2-9H,10-11H2,1H3,(H,24,26,29).

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

2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 529.60 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(4-fluorophenyl)-3-(furan-2-ylmethyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 3689940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).