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

C27H28N2O5S — CID 126046417

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

propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126046417) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126046417
• Molecular Formula: C27H28N2O5S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.17
• IUPAC Name: propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC)c4)c(=O)n32)cc1
• InChI: InChI=1S/C27H28N2O5S/c1-6-33-20-12-10-19(11-13-20)24-23(26(31)34-16(2)3)17(4)28-27-29(24)25(30)22(35-27)15-18-8-7-9-21(14-18)32-5/h7-16,24H,6H2,1-5H3/b22-15+/t24-/m1/s1
• InChIKey: RZQAOCXIFOIOEC-WLGHQHAYSA-N
• XLogP: 3.59
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126046417) is propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC)c4)c(=O)n32)cc1.

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

The InChIKey is RZQAOCXIFOIOEC-WLGHQHAYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-6-33-20-12-10-19(11-13-20)24-23(26(31)34-16(2)3)17(4)28-27-29(24)25(30)22(35-27)15-18-8-7-9-21(14-18)32-5/h7-16,24H,6H2,1-5H3/b22-15+/t24-/m1/s1.

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

propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126046417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).