ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H30N2O4S2 — CID 126002167

About ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126002167) has the molecular formula C35H30N2O4S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126002167
• Molecular Formula: C35H30N2O4S2
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.16
• IUPAC Name: ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(Sc4ccccc4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C35H30N2O4S2/c1-4-40-34(39)30-31(24-11-7-5-8-12-24)36-35-37(32(30)25-17-15-23(16-18-25)22(2)3)33(38)28(43-35)21-26-19-20-29(41-26)42-27-13-9-6-10-14-27/h5-22,32H,4H2,1-3H3/b28-21+/t32-/m0/s1
• InChIKey: AWEIFNQTCYFJQL-SFDSGXKISA-N
• XLogP: 6.80
• TPSA: 73.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126002167) is ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(Sc4ccccc4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1.

What is the InChIKey of ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AWEIFNQTCYFJQL-SFDSGXKISA-N. The full InChI is InChI=1S/C35H30N2O4S2/c1-4-40-34(39)30-31(24-11-7-5-8-12-24)36-35-37(32(30)25-17-15-23(16-18-25)22(2)3)33(38)28(43-35)21-26-19-20-29(41-26)42-27-13-9-6-10-14-27/h5-22,32H,4H2,1-3H3/b28-21+/t32-/m0/s1.

What are the key properties of ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 606.77 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-3-oxo-7-phenyl-2-[(5-phenylsulfanylfuran-2-yl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126002167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).