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

C30H26N2O5S2 — CID 4627375

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

prop-2-enyl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4627375) has the molecular formula C30H26N2O5S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is prop-2-enyl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4627375
• Molecular Formula: C30H26N2O5S2
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.13
• IUPAC Name: prop-2-enyl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-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)c(OC)c1
• InChI: InChI=1S/C30H26N2O5S2/c1-4-14-36-29(34)26-19(2)31-30-32(28(33)25(39-30)17-22-11-8-15-38-22)27(26)21-12-13-23(24(16-21)35-3)37-18-20-9-6-5-7-10-20/h4-13,15-17,27H,1,14,18H2,2-3H3
• InChIKey: HKOCFCQWSVUAIY-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of prop-2-enyl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4627375) is prop-2-enyl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-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)c(OC)c1.

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

The InChIKey is HKOCFCQWSVUAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5S2/c1-4-14-36-29(34)26-19(2)31-30-32(28(33)25(39-30)17-22-11-8-15-38-22)27(26)21-12-13-23(24(16-21)35-3)37-18-20-9-6-5-7-10-20/h4-13,15-17,27H,1,14,18H2,2-3H3.

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

prop-2-enyl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4627375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).