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

C37H40N2O6S — CID 126116615

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

ethyl (2E,5S)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126116615) has the molecular formula C37H40N2O6S and a molecular weight of 640.80 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126116615
• Molecular Formula: C37H40N2O6S
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.26
• IUPAC Name: ethyl (2E,5S)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4C)o3)c2=O)=N1
• InChI: InChI=1S/C37H40N2O6S/c1-8-10-29-32(36(42)43-9-2)33(25-13-11-24(12-14-25)21(3)4)39-34(40)31(46-37(39)38-29)20-27-16-18-30(45-27)28-17-15-26(19-23(28)7)35(41)44-22(5)6/h11-22,33H,8-10H2,1-7H3/b31-20+/t33-/m0/s1
• InChIKey: BCAJSPIBTFWIQD-XNMXCUJWSA-N
• XLogP: 6.84
• TPSA: 100.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126116615) is ethyl (2E,5S)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4C)o3)c2=O)=N1.

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

The InChIKey is BCAJSPIBTFWIQD-XNMXCUJWSA-N. The full InChI is InChI=1S/C37H40N2O6S/c1-8-10-29-32(36(42)43-9-2)33(25-13-11-24(12-14-25)21(3)4)39-34(40)31(46-37(39)38-29)20-27-16-18-30(45-27)28-17-15-26(19-23(28)7)35(41)44-22(5)6/h11-22,33H,8-10H2,1-7H3/b31-20+/t33-/m0/s1.

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

ethyl (2E,5S)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 640.80 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[5-(2-methyl-4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126116615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).