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

C29H21FN2O5S — CID 98094019

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

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98094019) has the molecular formula C29H21FN2O5S and a molecular weight of 528.56 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98094019
• Molecular Formula: C29H21FN2O5S
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.12
• IUPAC Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)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(F)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H21FN2O5S/c1-2-35-28(34)24-25(18-6-4-3-5-7-18)31-29-32(26(24)19-10-13-21-22(15-19)37-16-36-21)27(33)23(38-29)14-17-8-11-20(30)12-9-17/h3-15,26H,2,16H2,1H3/b23-14+/t26-/m0/s1
• InChIKey: FTLDHAZMOISBGM-QTQKINJDSA-N
• XLogP: 3.80
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98094019) is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)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(F)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is FTLDHAZMOISBGM-QTQKINJDSA-N. The full InChI is InChI=1S/C29H21FN2O5S/c1-2-35-28(34)24-25(18-6-4-3-5-7-18)31-29-32(26(24)19-10-13-21-22(15-19)37-16-36-21)27(33)23(38-29)14-17-8-11-20(30)12-9-17/h3-15,26H,2,16H2,1H3/b23-14+/t26-/m0/s1.

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

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 528.56 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98094019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).