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

C25H26N2O5S2 — CID 984916

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

propan-2-yl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 984916) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 984916
• Molecular Formula: C25H26N2O5S2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.13
• IUPAC Name: propan-2-yl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC
• InChI: InChI=1S/C25H26N2O5S2/c1-6-31-17-10-9-16(12-18(17)30-5)13-20-23(28)27-22(19-8-7-11-33-19)21(24(29)32-14(2)3)15(4)26-25(27)34-20/h7-14,22H,6H2,1-5H3/b20-13+/t22-/m1/s1
• InChIKey: GYUOFYJFVJDUAQ-WVWKGNOCSA-N
• XLogP: 3.66
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 984916) is propan-2-yl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)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 propan-2-yl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC.

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

The InChIKey is GYUOFYJFVJDUAQ-WVWKGNOCSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-6-31-17-10-9-16(12-18(17)30-5)13-20-23(28)27-22(19-8-7-11-33-19)21(24(29)32-14(2)3)15(4)26-25(27)34-20/h7-14,22H,6H2,1-5H3/b20-13+/t22-/m1/s1.

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

propan-2-yl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 984916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).