propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H26N2O4S — CID 30434972

About propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 30434972) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 30434972
• Molecular Formula: C26H26N2O4S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.16
• IUPAC Name: propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(C)c4)c(=O)n32)cc1
• InChI: InChI=1S/C26H26N2O4S/c1-15(2)32-25(30)22-17(4)27-26-28(23(22)19-9-11-20(31-5)12-10-19)24(29)21(33-26)14-18-8-6-7-16(3)13-18/h6-15,23H,1-5H3/b21-14+/t23-/m0/s1
• InChIKey: ZOOHGFIUQOKACB-YJADQXIJSA-N
• XLogP: 3.50
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 30434972) is propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(C)c4)c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZOOHGFIUQOKACB-YJADQXIJSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-15(2)32-25(30)22-17(4)27-26-28(23(22)19-9-11-20(31-5)12-10-19)24(29)21(33-26)14-18-8-6-7-16(3)13-18/h6-15,23H,1-5H3/b21-14+/t23-/m0/s1.

What are the key properties of propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 30434972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).