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

C27H26N2O5S — CID 92973467

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

prop-2-enyl (2E,5R)-2-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 92973467) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is prop-2-enyl (2E,5R)-2-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2E,5R)-2-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 92973467
• Molecular Formula: C27H26N2O5S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.16
• IUPAC Name: prop-2-enyl (2E,5R)-2-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-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/c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C27H26N2O5S/c1-5-15-34-26(31)23-17(3)28-27-29(24(23)19-9-13-20(32-4)14-10-19)25(30)22(35-27)16-18-7-11-21(12-8-18)33-6-2/h5,7-14,16,24H,1,6,15H2,2-4H3/b22-16+/t24-/m1/s1
• InChIKey: KGJXGMXOTREQKC-GOOXQAOHSA-N
• XLogP: 3.37
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	3.37
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,5R)-2-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2E,5R)-2-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 92973467) is prop-2-enyl (2E,5R)-2-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (2E,5R)-2-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-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/c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1.

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

The InChIKey is KGJXGMXOTREQKC-GOOXQAOHSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-5-15-34-26(31)23-17(3)28-27-29(24(23)19-9-13-20(32-4)14-10-19)25(30)22(35-27)16-18-7-11-21(12-8-18)33-6-2/h5,7-14,16,24H,1,6,15H2,2-4H3/b22-16+/t24-/m1/s1.

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

prop-2-enyl (2E,5R)-2-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2E,5R)-2-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 92973467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).