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

C28H28N2O7S — CID 3803571

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

prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3803571) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3803571
• Molecular Formula: C28H28N2O7S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.16
• IUPAC Name: prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C28H28N2O7S/c1-7-12-37-27(32)24-16(2)29-28-30(25(24)18-9-11-20(34-4)22(15-18)36-6)26(31)23(38-28)14-17-8-10-19(33-3)21(13-17)35-5/h7-11,13-15,25H,1,12H2,2-6H3
• InChIKey: PYVWJKCECASCHT-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3803571) is prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is PYVWJKCECASCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-7-12-37-27(32)24-16(2)29-28-30(25(24)18-9-11-20(34-4)22(15-18)36-6)26(31)23(38-28)14-17-8-10-19(33-3)21(13-17)35-5/h7-11,13-15,25H,1,12H2,2-6H3.

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

prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.61 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3803571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).