ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H31N3O4S2 — CID 126009235

About ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126009235) has the molecular formula C32H31N3O4S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126009235
• Molecular Formula: C32H31N3O4S2
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.18
• IUPAC Name: ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C32H31N3O4S2/c1-3-38-31(37)27-28(21-10-6-4-7-11-21)33-32-35(29(27)22-12-15-24(40-2)16-13-22)30(36)25(41-32)20-23-14-17-26(39-23)34-18-8-5-9-19-34/h4,6-7,10-17,20,29H,3,5,8-9,18-19H2,1-2H3/b25-20-/t29-/m1/s1
• InChIKey: VUHNYJLLBYGQOD-PDRCNJOPSA-N
• XLogP: 5.24
• TPSA: 77.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126009235) is ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(SC)cc1.

What is the InChIKey of ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VUHNYJLLBYGQOD-PDRCNJOPSA-N. The full InChI is InChI=1S/C32H31N3O4S2/c1-3-38-31(37)27-28(21-10-6-4-7-11-21)33-32-35(29(27)22-12-15-24(40-2)16-13-22)30(36)25(41-32)20-23-14-17-26(39-23)34-18-8-5-9-19-34/h4,6-7,10-17,20,29H,3,5,8-9,18-19H2,1-2H3/b25-20-/t29-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.75 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126009235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).