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

C30H23FN2O5S — CID 129444042

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

ethyl (5S)-5-(4-fluorophenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444042) has the molecular formula C30H23FN2O5S and a molecular weight of 542.59 g/mol. Its IUPAC name is ethyl (5S)-5-(4-fluorophenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(4-fluorophenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444042
• Molecular Formula: C30H23FN2O5S
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.13
• IUPAC Name: ethyl (5S)-5-(4-fluorophenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C30H23FN2O5S/c1-3-38-29(36)24-25(19-7-5-4-6-8-19)32-30-33(26(24)20-13-15-22(31)16-14-20)27(34)23(39-30)17-18-9-11-21(12-10-18)28(35)37-2/h4-17,26H,3H2,1-2H3/t26-/m0/s1
• InChIKey: QZPXRRDGXKJUNP-SANMLTNESA-N
• XLogP: 3.86
• TPSA: 86.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(4-fluorophenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444042) is ethyl (5S)-5-(4-fluorophenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(4-fluorophenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(F)cc1.

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

The InChIKey is QZPXRRDGXKJUNP-SANMLTNESA-N. The full InChI is InChI=1S/C30H23FN2O5S/c1-3-38-29(36)24-25(19-7-5-4-6-8-19)32-30-33(26(24)20-13-15-22(31)16-14-20)27(34)23(39-30)17-18-9-11-21(12-10-18)28(35)37-2/h4-17,26H,3H2,1-2H3/t26-/m0/s1.

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

ethyl (5S)-5-(4-fluorophenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 542.59 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(4-fluorophenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).