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

C25H22N2O4S — CID 129444159

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

prop-2-enyl (5S)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444159) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is prop-2-enyl (5S)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444159
• Molecular Formula: C25H22N2O4S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.13
• IUPAC Name: prop-2-enyl (5S)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C25H22N2O4S/c1-4-14-31-24(29)21-16(2)26-25-27(22(21)17-10-6-5-7-11-17)23(28)20(32-25)15-18-12-8-9-13-19(18)30-3/h4-13,15,22H,1,14H2,2-3H3/t22-/m0/s1
• InChIKey: RSJCNIMVWSDWCC-QFIPXVFZSA-N
• XLogP: 2.97
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (5S)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444159) is prop-2-enyl (5S)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5S)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is RSJCNIMVWSDWCC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-4-14-31-24(29)21-16(2)26-25-27(22(21)17-10-6-5-7-11-17)23(28)20(32-25)15-18-12-8-9-13-19(18)30-3/h4-13,15,22H,1,14H2,2-3H3/t22-/m0/s1.

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

prop-2-enyl (5S)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).