2-methylpropyl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H26N2O4S2 — CID 3578060

About 2-methylpropyl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3578060) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-methylpropyl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3578060
• Molecular Formula: C25H26N2O4S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.13
• IUPAC Name: 2-methylpropyl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccccc1C=c1sc2n(c1=O)C(c1cccs1)C(C(=O)OCC(C)C)=C(C)N=2
• InChI: InChI=1S/C25H26N2O4S2/c1-5-30-18-10-7-6-9-17(18)13-20-23(28)27-22(19-11-8-12-32-19)21(16(4)26-25(27)33-20)24(29)31-14-15(2)3/h6-13,15,22H,5,14H2,1-4H3
• InChIKey: ZSNUZNXBTNNIRI-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3578060) is 2-methylpropyl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccccc1C=c1sc2n(c1=O)C(c1cccs1)C(C(=O)OCC(C)C)=C(C)N=2.

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

The InChIKey is ZSNUZNXBTNNIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-5-30-18-10-7-6-9-17(18)13-20-23(28)27-22(19-11-8-12-32-19)21(16(4)26-25(27)33-20)24(29)31-14-15(2)3/h6-13,15,22H,5,14H2,1-4H3.

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

2-methylpropyl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 482.63 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3578060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).