4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid

C39H34N2O6S — CID 124602876

About 4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 124602876) has the molecular formula C39H34N2O6S and a molecular weight of 658.78 g/mol. Its IUPAC name is 4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 124602876
• Molecular Formula: C39H34N2O6S
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.21
• IUPAC Name: 4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C39H34N2O6S/c1-4-46-38(45)33-34(28-8-6-5-7-9-28)40-39-41(35(33)29-18-16-27(17-19-29)24(2)3)36(42)32(48-39)22-25-12-20-31(21-13-25)47-23-26-10-14-30(15-11-26)37(43)44/h5-22,24,35H,4,23H2,1-3H3,(H,43,44)/b32-22+/t35-/m0/s1
• InChIKey: VODIITBBHJTHKJ-BUELQQIUSA-N
• XLogP: 6.34
• TPSA: 107.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 124602876) is 4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1.

What is the InChIKey of 4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is VODIITBBHJTHKJ-BUELQQIUSA-N. The full InChI is InChI=1S/C39H34N2O6S/c1-4-46-38(45)33-34(28-8-6-5-7-9-28)40-39-41(35(33)29-18-16-27(17-19-29)24(2)3)36(42)32(48-39)22-25-12-20-31(21-13-25)47-23-26-10-14-30(15-11-26)37(43)44/h5-22,24,35H,4,23H2,1-3H3,(H,43,44)/b32-22+/t35-/m0/s1.

What are the key properties of 4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 658.78 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 124602876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).