4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid

C32H30N2O9S — CID 126017151

About 4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid

4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126017151) has the molecular formula C32H30N2O9S and a molecular weight of 618.66 g/mol. Its IUPAC name is 4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126017151
• Molecular Formula: C32H30N2O9S
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.17
• IUPAC Name: 4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n21
• InChI: InChI=1S/C32H30N2O9S/c1-5-41-28-22(7-6-8-24(28)40-4)27-26(31(38)42-16-15-39-3)18(2)33-32-34(27)29(35)25(44-32)17-21-13-14-23(43-21)19-9-11-20(12-10-19)30(36)37/h6-14,17,27H,5,15-16H2,1-4H3,(H,36,37)/b25-17+/t27-/m0/s1
• InChIKey: BZHXKTQDALVCCI-CSJROMOCSA-N
• XLogP: 3.79
• TPSA: 138.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 126017151) is 4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n21.

What is the InChIKey of 4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is BZHXKTQDALVCCI-CSJROMOCSA-N. The full InChI is InChI=1S/C32H30N2O9S/c1-5-41-28-22(7-6-8-24(28)40-4)27-26(31(38)42-16-15-39-3)18(2)33-32-34(27)29(35)25(44-32)17-21-13-14-23(43-21)19-9-11-20(12-10-19)30(36)37/h6-14,17,27H,5,15-16H2,1-4H3,(H,36,37)/b25-17+/t27-/m0/s1.

What are the key properties of 4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 618.66 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(E)-[(5S)-5-(2-ethoxy-3-methoxyphenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126017151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).