ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H30N2O7S — CID 126128616

About ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126128616) has the molecular formula C36H30N2O7S and a molecular weight of 634.71 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126128616
• Molecular Formula: C36H30N2O7S
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.18
• IUPAC Name: ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4C)o3)c(=O)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C36H30N2O7S/c1-5-44-35(41)30-31(22-10-7-6-8-11-22)37-36-38(32(30)23-12-9-13-25(19-23)42-3)33(39)29(46-36)20-26-15-17-28(45-26)27-16-14-24(18-21(27)2)34(40)43-4/h6-20,32H,5H2,1-4H3/b29-20+/t32-/m0/s1
• InChIKey: XQDTZGCZKSSSNG-QYJHSCKRSA-N
• XLogP: 5.30
• TPSA: 109.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126128616) is ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4C)o3)c(=O)n2[C@H]1c1cccc(OC)c1.

What is the InChIKey of ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XQDTZGCZKSSSNG-QYJHSCKRSA-N. The full InChI is InChI=1S/C36H30N2O7S/c1-5-44-35(41)30-31(22-10-7-6-8-11-22)37-36-38(32(30)23-12-9-13-25(19-23)42-3)33(39)29(46-36)20-26-15-17-28(45-26)27-16-14-24(18-21(27)2)34(40)43-4/h6-20,32H,5H2,1-4H3/b29-20+/t32-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 634.71 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126128616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).