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

C29H24N2O4S2 — CID 4627157

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

prop-2-enyl 7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4627157) has the molecular formula C29H24N2O4S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is prop-2-enyl 7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4627157
• Molecular Formula: C29H24N2O4S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.12
• IUPAC Name: prop-2-enyl 7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccs3)c(=O)n2C1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C29H24N2O4S2/c1-3-15-34-28(33)25-19(2)30-29-31(27(32)24(37-29)17-23-10-7-16-36-23)26(25)21-11-13-22(14-12-21)35-18-20-8-5-4-6-9-20/h3-14,16-17,26H,1,15,18H2,2H3
• InChIKey: ODDJPPAIBQDRBH-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	4.60
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 7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4627157) is prop-2-enyl 7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccs3)c(=O)n2C1c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is ODDJPPAIBQDRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4S2/c1-3-15-34-28(33)25-19(2)30-29-31(27(32)24(37-29)17-23-10-7-16-36-23)26(25)21-11-13-22(14-12-21)35-18-20-8-5-4-6-9-20/h3-14,16-17,26H,1,15,18H2,2H3.

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

prop-2-enyl 7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 528.66 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4627157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).