ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H27ClN2O6S — CID 5082911

About ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5082911) has the molecular formula C35H27ClN2O6S and a molecular weight of 639.13 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5082911
• Molecular Formula: C35H27ClN2O6S
• Molecular Weight: 639.13 g/mol
• Exact Mass: 638.13
• IUPAC Name: ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C35H27ClN2O6S/c1-3-42-33(40)24-12-8-11-23(19-24)27-18-17-26(44-27)20-28-32(39)38-31(22-13-15-25(36)16-14-22)29(34(41)43-4-2)30(37-35(38)45-28)21-9-6-5-7-10-21/h5-20,31H,3-4H2,1-2H3
• InChIKey: JDRBBHHJZUXFJA-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 100.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.13
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5082911) is ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n2C1c1ccc(Cl)cc1.

What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JDRBBHHJZUXFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClN2O6S/c1-3-42-33(40)24-12-8-11-23(19-24)27-18-17-26(44-27)20-28-32(39)38-31(22-13-15-25(36)16-14-22)29(34(41)43-4-2)30(37-35(38)45-28)21-9-6-5-7-10-21/h5-20,31H,3-4H2,1-2H3.

What are the key properties of ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 639.13 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5082911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).