prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H26N2O6S — CID 6287791

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

prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6287791) has the molecular formula C31H26N2O6S and a molecular weight of 554.62 g/mol. Its IUPAC name is prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6287791
• Molecular Formula: C31H26N2O6S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.15
• IUPAC Name: prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C31H26N2O6S/c1-5-15-38-30(36)27-18(2)32-31-33(28(27)22-13-14-24(39-19(3)34)25(16-22)37-4)29(35)26(40-31)17-21-11-8-10-20-9-6-7-12-23(20)21/h5-14,16-17,28H,1,15H2,2-4H3/b26-17-
• InChIKey: QDXVRPYMSZZWFJ-ONUIUJJFSA-N
• XLogP: 4.05
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6287791) is prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2C1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is QDXVRPYMSZZWFJ-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H26N2O6S/c1-5-15-38-30(36)27-18(2)32-31-33(28(27)22-13-14-24(39-19(3)34)25(16-22)37-4)29(35)26(40-31)17-21-11-8-10-20-9-6-7-12-23(20)21/h5-14,16-17,28H,1,15H2,2-4H3/b26-17-.

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

prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 554.62 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6287791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).