methyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22N2O5S2 — CID 2133078

About methyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2133078) has the molecular formula C25H22N2O5S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2133078
• Molecular Formula: C25H22N2O5S2
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.10
• IUPAC Name: methyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C25H22N2O5S2/c1-14-21(24(30)31-3)22(17-7-11-19(33-4)12-8-17)27-23(29)20(34-25(27)26-14)13-16-5-9-18(10-6-16)32-15(2)28/h5-13,22H,1-4H3/b20-13-/t22-/m1/s1
• InChIKey: PBTYAOWQVOBRBL-VLOXRPPESA-N
• XLogP: 3.06
• TPSA: 86.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2133078) is methyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1.

What is the InChIKey of methyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PBTYAOWQVOBRBL-VLOXRPPESA-N. The full InChI is InChI=1S/C25H22N2O5S2/c1-14-21(24(30)31-3)22(17-7-11-19(33-4)12-8-17)27-23(29)20(34-25(27)26-14)13-16-5-9-18(10-6-16)32-15(2)28/h5-13,22H,1-4H3/b20-13-/t22-/m1/s1.

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

methyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2133078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).