ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H38N2O8S — CID 126123995

About ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126123995) has the molecular formula C36H38N2O8S and a molecular weight of 658.77 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126123995
• Molecular Formula: C36H38N2O8S
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.23
• IUPAC Name: ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(-c4ccc(C(=O)OC(C)C)cc4C)o3)c2=O)=N1
• InChI: InChI=1S/C36H38N2O8S/c1-8-10-27-31(35(41)44-9-2)32(26-18-23(42-6)12-15-28(26)43-7)38-33(39)30(47-36(38)37-27)19-24-13-16-29(46-24)25-14-11-22(17-21(25)5)34(40)45-20(3)4/h11-20,32H,8-10H2,1-7H3/b30-19-/t32-/m1/s1
• InChIKey: LZBRQJANZQHPNO-HZHHUVPKSA-N
• XLogP: 5.73
• TPSA: 118.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126123995) is ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(-c4ccc(C(=O)OC(C)C)cc4C)o3)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LZBRQJANZQHPNO-HZHHUVPKSA-N. The full InChI is InChI=1S/C36H38N2O8S/c1-8-10-27-31(35(41)44-9-2)32(26-18-23(42-6)12-15-28(26)43-7)38-33(39)30(47-36(38)37-27)19-24-13-16-29(46-24)25-14-11-22(17-21(25)5)34(40)45-20(3)4/h11-20,32H,8-10H2,1-7H3/b30-19-/t32-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 658.77 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126123995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).