propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H26N2O5S2 — CID 4577996

About propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4577996) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4577996
• Molecular Formula: C25H26N2O5S2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.13
• IUPAC Name: propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(OC)c(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4sccc4C)c(=O)n32)c1
• InChI: InChI=1S/C25H26N2O5S2/c1-13(2)32-24(29)21-15(4)26-25-27(22(21)17-11-16(30-5)7-8-18(17)31-6)23(28)20(34-25)12-19-14(3)9-10-33-19/h7-13,22H,1-6H3
• InChIKey: GFCDDYKAPAQHKO-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4577996) is propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(OC)c(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4sccc4C)c(=O)n32)c1.

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

The InChIKey is GFCDDYKAPAQHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-13(2)32-24(29)21-15(4)26-25-27(22(21)17-11-16(30-5)7-8-18(17)31-6)23(28)20(34-25)12-19-14(3)9-10-33-19/h7-13,22H,1-6H3.

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

propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(2,5-dimethoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4577996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).