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

C34H25FN2O6S — CID 21207578

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

ethyl (2Z)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207578) has the molecular formula C34H25FN2O6S and a molecular weight of 608.65 g/mol. Its IUPAC name is ethyl (2Z)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207578
• Molecular Formula: C34H25FN2O6S
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.14
• IUPAC Name: ethyl (2Z)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)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=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2C1c1ccc(F)cc1
• InChI: InChI=1S/C34H25FN2O6S/c1-3-42-33(40)28-29(21-7-5-4-6-8-21)36-34-37(30(28)22-13-15-24(35)16-14-22)31(38)27(44-34)19-25-17-18-26(43-25)20-9-11-23(12-10-20)32(39)41-2/h4-19,30H,3H2,1-2H3/b27-19-
• InChIKey: BOVLCIXGULPKMT-DIBXZPPDSA-N
• XLogP: 5.12
• TPSA: 100.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207578) is ethyl (2Z)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)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 (2Z)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)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=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2C1c1ccc(F)cc1.

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

The InChIKey is BOVLCIXGULPKMT-DIBXZPPDSA-N. The full InChI is InChI=1S/C34H25FN2O6S/c1-3-42-33(40)28-29(21-7-5-4-6-8-21)36-34-37(30(28)22-13-15-24(35)16-14-22)31(38)27(44-34)19-25-17-18-26(43-25)20-9-11-23(12-10-20)32(39)41-2/h4-19,30H,3H2,1-2H3/b27-19-.

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

ethyl (2Z)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 608.65 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).