ethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H33FN2O7S — CID 40736518

About ethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40736518) has the molecular formula C34H33FN2O7S and a molecular weight of 632.71 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40736518
• Molecular Formula: C34H33FN2O7S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.20
• IUPAC Name: ethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(F)c4)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC
• InChI: InChI=1S/C34H33FN2O7S/c1-6-42-31-24(12-9-13-26(31)40-4)30-29(33(39)43-7-2)20(3)36-34-37(30)32(38)28(45-34)18-21-14-15-25(27(17-21)41-5)44-19-22-10-8-11-23(35)16-22/h8-18,30H,6-7,19H2,1-5H3/b28-18+/t30-/m0/s1
• InChIKey: NQJPPBHEJDXWNL-JLHDDXNDSA-N
• XLogP: 4.93
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40736518) is ethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(F)c4)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC.

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

The InChIKey is NQJPPBHEJDXWNL-JLHDDXNDSA-N. The full InChI is InChI=1S/C34H33FN2O7S/c1-6-42-31-24(12-9-13-26(31)40-4)30-29(33(39)43-7-2)20(3)36-34-37(30)32(38)28(45-34)18-21-14-15-25(27(17-21)41-5)44-19-22-10-8-11-23(35)16-22/h8-18,30H,6-7,19H2,1-5H3/b28-18+/t30-/m0/s1.

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

ethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 632.71 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40736518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).