ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H20FN3O4S3 — CID 129442616

About ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442616) has the molecular formula C28H20FN3O4S3 and a molecular weight of 577.68 g/mol. Its IUPAC name is ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442616
• Molecular Formula: C28H20FN3O4S3
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.06
• IUPAC Name: ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc5ccccc5s4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C28H20FN3O4S3/c1-3-35-26(34)23-15(2)30-27-32(24(23)16-8-10-17(29)11-9-16)25(33)21(37-27)14-18-12-13-22(36-18)39-28-31-19-6-4-5-7-20(19)38-28/h4-14,24H,3H2,1-2H3/t24-/m1/s1
• InChIKey: HWOPOGWHCNTSCW-XMMPIXPASA-N
• XLogP: 5.29
• TPSA: 86.69 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442616) is ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Sc4nc5ccccc5s4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1.

What is the InChIKey of ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HWOPOGWHCNTSCW-XMMPIXPASA-N. The full InChI is InChI=1S/C28H20FN3O4S3/c1-3-35-26(34)23-15(2)30-27-32(24(23)16-8-10-17(29)11-9-16)25(33)21(37-27)14-18-12-13-22(36-18)39-28-31-19-6-4-5-7-20(19)38-28/h4-14,24H,3H2,1-2H3/t24-/m1/s1.

What are the key properties of ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 577.68 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).