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

C36H30N2O7S — CID 126196046

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

ethyl (2Z,5S)-5-(4-ethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126196046) has the molecular formula C36H30N2O7S and a molecular weight of 634.71 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-ethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-ethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126196046
• Molecular Formula: C36H30N2O7S
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.18
• IUPAC Name: ethyl (2Z,5S)-5-(4-ethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-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(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C36H30N2O7S/c1-4-43-24-17-15-23(16-18-24)32-30(35(41)44-5-2)31(22-11-7-6-8-12-22)37-36-38(32)33(39)29(46-36)21-25-19-20-28(45-25)26-13-9-10-14-27(26)34(40)42-3/h6-21,32H,4-5H2,1-3H3/b29-21-/t32-/m0/s1
• InChIKey: SXUPLLUMYGIHKI-GARKAJJMSA-N
• XLogP: 5.38
• TPSA: 109.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(4-ethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126196046) is ethyl (2Z,5S)-5-(4-ethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(4-ethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-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(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1.

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

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

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

ethyl (2Z,5S)-5-(4-ethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-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 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-ethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126196046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).