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

C25H26N2O5S2 — CID 27283442

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

2-methylpropyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 27283442) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-methylpropyl (2E,5R)-2-[(2,3-dimethoxyphenyl)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 (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 27283442
• Molecular Formula: C25H26N2O5S2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.13
• IUPAC Name: 2-methylpropyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)c1OC
• InChI: InChI=1S/C25H26N2O5S2/c1-14(2)13-32-24(29)20-15(3)26-25-27(21(20)18-10-7-11-33-18)23(28)19(34-25)12-16-8-6-9-17(30-4)22(16)31-5/h6-12,14,21H,13H2,1-5H3/b19-12+/t21-/m0/s1
• InChIKey: DXIUXLLBKJKFIU-SRKIZSPNSA-N
• XLogP: 3.51
• 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	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2E,5R)-2-[(2,3-dimethoxyphenyl)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 (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 27283442) is 2-methylpropyl (2E,5R)-2-[(2,3-dimethoxyphenyl)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 (2E,5R)-2-[(2,3-dimethoxyphenyl)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 (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)c1OC.

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

The InChIKey is DXIUXLLBKJKFIU-SRKIZSPNSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-14(2)13-32-24(29)20-15(3)26-25-27(21(20)18-10-7-11-33-18)23(28)19(34-25)12-16-8-6-9-17(30-4)22(16)31-5/h6-12,14,21H,13H2,1-5H3/b19-12+/t21-/m0/s1.

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

2-methylpropyl (2E,5R)-2-[(2,3-dimethoxyphenyl)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 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 27283442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).