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

C35H36N2O7S — CID 126117190

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

propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126117190) has the molecular formula C35H36N2O7S and a molecular weight of 628.75 g/mol. Its IUPAC name is propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126117190
• Molecular Formula: C35H36N2O7S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.22
• IUPAC Name: propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-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\c4ccc(-c5ccc(C(=O)OC(C)C)cc5C)o4)c(=O)n32)cc1
• InChI: InChI=1S/C35H36N2O7S/c1-8-41-25-12-9-23(10-13-25)31-30(34(40)43-20(4)5)22(7)36-35-37(31)32(38)29(45-35)18-26-14-16-28(44-26)27-15-11-24(17-21(27)6)33(39)42-19(2)3/h9-20,31H,8H2,1-7H3/b29-18-/t31-/m0/s1
• InChIKey: HJSWLZOAMCGJQU-DDIUQFJASA-N
• XLogP: 5.72
• TPSA: 109.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126117190) is propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-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\c4ccc(-c5ccc(C(=O)OC(C)C)cc5C)o4)c(=O)n32)cc1.

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

The InChIKey is HJSWLZOAMCGJQU-DDIUQFJASA-N. The full InChI is InChI=1S/C35H36N2O7S/c1-8-41-25-12-9-23(10-13-25)31-30(34(40)43-20(4)5)22(7)36-35-37(31)32(38)29(45-35)18-26-14-16-28(44-26)27-15-11-24(17-21(27)6)33(39)42-19(2)3/h9-20,31H,8H2,1-7H3/b29-18-/t31-/m0/s1.

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

propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 628.75 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126117190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).