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

C25H24N2O6S — CID 984819

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

methyl (5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 984819) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl (5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 984819
• Molecular Formula: C25H24N2O6S
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.14
• IUPAC Name: methyl (5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C25H24N2O6S/c1-14-21(24(29)33-5)22(15-6-9-17(30-2)10-7-15)27-23(28)20(34-25(27)26-14)12-16-8-11-18(31-3)13-19(16)32-4/h6-13,22H,1-5H3/t22-/m0/s1
• InChIKey: XZVJJXIXNBATLA-QFIPXVFZSA-N
• XLogP: 2.43
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 984819) is methyl (5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is XZVJJXIXNBATLA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-14-21(24(29)33-5)22(15-6-9-17(30-2)10-7-15)27-23(28)20(34-25(27)26-14)12-16-8-11-18(31-3)13-19(16)32-4/h6-13,22H,1-5H3/t22-/m0/s1.

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

methyl (5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 984819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).