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

C26H24N2O5S — CID 92953369

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

prop-2-enyl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 92953369) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is prop-2-enyl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 92953369
• Molecular Formula: C26H24N2O5S
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.14
• IUPAC Name: prop-2-enyl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C26H24N2O5S/c1-5-13-33-25(30)22-16(2)27-26-28(23(22)18-9-11-19(31-3)12-10-18)24(29)21(34-26)15-17-7-6-8-20(14-17)32-4/h5-12,14-15,23H,1,13H2,2-4H3/b21-15+/t23-/m0/s1
• InChIKey: ISQSNBWANFWCAH-QFVBLGFASA-N
• XLogP: 2.98
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 92953369) is prop-2-enyl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is ISQSNBWANFWCAH-QFVBLGFASA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-5-13-33-25(30)22-16(2)27-26-28(23(22)18-9-11-19(31-3)12-10-18)24(29)21(34-26)15-17-7-6-8-20(14-17)32-4/h5-12,14-15,23H,1,13H2,2-4H3/b21-15+/t23-/m0/s1.

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

prop-2-enyl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 92953369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).