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

C26H21FN4O5S2 — CID 137034917

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

ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 137034917) has the molecular formula C26H21FN4O5S2 and a molecular weight of 552.61 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 137034917
• Molecular Formula: C26H21FN4O5S2
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.09
• IUPAC Name: ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(=O)[nH]4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C26H21FN4O5S2/c1-4-35-24(34)21-14(3)29-26-31(22(21)15-5-7-16(27)8-6-15)23(33)18(37-26)12-17-9-10-20(36-17)38-25-28-13(2)11-19(32)30-25/h5-12,22H,4H2,1-3H3,(H,28,30,32)/b18-12+/t22-/m1/s1
• InChIKey: GQSHUFLGGNMAMV-YGYUYSJASA-N
• XLogP: 3.07
• TPSA: 119.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 137034917) is ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(=O)[nH]4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1.

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

The InChIKey is GQSHUFLGGNMAMV-YGYUYSJASA-N. The full InChI is InChI=1S/C26H21FN4O5S2/c1-4-35-24(34)21-14(3)29-26-31(22(21)15-5-7-16(27)8-6-15)23(33)18(37-26)12-17-9-10-20(36-17)38-25-28-13(2)11-19(32)30-25/h5-12,22H,4H2,1-3H3,(H,28,30,32)/b18-12+/t22-/m1/s1.

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

ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 552.61 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137034917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).