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

C29H23FN2O4S — CID 21207545

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

ethyl (2Z)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207545) has the molecular formula C29H23FN2O4S and a molecular weight of 514.58 g/mol. Its IUPAC name is ethyl (2Z)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207545
• Molecular Formula: C29H23FN2O4S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.14
• IUPAC Name: ethyl (2Z)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)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(OC)cc3)c(=O)n2C1c1ccc(F)cc1
• InChI: InChI=1S/C29H23FN2O4S/c1-3-36-28(34)24-25(19-7-5-4-6-8-19)31-29-32(26(24)20-11-13-21(30)14-12-20)27(33)23(37-29)17-18-9-15-22(35-2)16-10-18/h4-17,26H,3H2,1-2H3/b23-17-
• InChIKey: FZAMGHADJMLKTK-QJOMJCCJSA-N
• XLogP: 4.08
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207545) is ethyl (2Z)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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(OC)cc3)c(=O)n2C1c1ccc(F)cc1.

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

The InChIKey is FZAMGHADJMLKTK-QJOMJCCJSA-N. The full InChI is InChI=1S/C29H23FN2O4S/c1-3-36-28(34)24-25(19-7-5-4-6-8-19)31-29-32(26(24)20-11-13-21(30)14-12-20)27(33)23(37-29)17-18-9-15-22(35-2)16-10-18/h4-17,26H,3H2,1-2H3/b23-17-.

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

ethyl (2Z)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).