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

C30H24BrFN2O5S — CID 124529522

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

ethyl (2Z,5S)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124529522) has the molecular formula C30H24BrFN2O5S and a molecular weight of 623.50 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124529522
• Molecular Formula: C30H24BrFN2O5S
• Molecular Weight: 623.50 g/mol
• Exact Mass: 622.06
• IUPAC Name: ethyl (2Z,5S)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C30H24BrFN2O5S/c1-4-39-29(36)25-26(17-8-6-5-7-9-17)33-30-34(27(25)18-10-12-20(32)13-11-18)28(35)24(40-30)15-19-14-21(31)23(38-3)16-22(19)37-2/h5-16,27H,4H2,1-3H3/b24-15-/t27-/m0/s1
• InChIKey: UIFKTEWUGLYRRD-LKWZWFHSSA-N
• XLogP: 4.85
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.50
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124529522) is ethyl (2Z,5S)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(F)cc1.

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

The InChIKey is UIFKTEWUGLYRRD-LKWZWFHSSA-N. The full InChI is InChI=1S/C30H24BrFN2O5S/c1-4-39-29(36)25-26(17-8-6-5-7-9-17)33-30-34(27(25)18-10-12-20(32)13-11-18)28(35)24(40-30)15-19-14-21(31)23(38-3)16-22(19)37-2/h5-16,27H,4H2,1-3H3/b24-15-/t27-/m0/s1.

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

ethyl (2Z,5S)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 623.50 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124529522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).