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

C24H20N2O5S — CID 2719173

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

4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid (PubChem CID 2719173) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
• PubChem CID: 2719173
• Molecular Formula: C24H20N2O5S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.11
• IUPAC Name: 4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C24H20N2O5S/c1-3-31-23(30)19-14(2)25-24-26(20(19)16-7-5-4-6-8-16)21(27)18(32-24)13-15-9-11-17(12-10-15)22(28)29/h4-13,20H,3H2,1-2H3,(H,28,29)/b18-13+/t20-/m0/s1
• InChIKey: HQWSFANIJGJSAI-ZPBCLNFZSA-N
• XLogP: 2.50
• TPSA: 97.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid (CID 2719173) is 4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid.

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

The canonical SMILES for 4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is HQWSFANIJGJSAI-ZPBCLNFZSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-3-31-23(30)19-14(2)25-24-26(20(19)16-7-5-4-6-8-16)21(27)18(32-24)13-15-9-11-17(12-10-15)22(28)29/h4-13,20H,3H2,1-2H3,(H,28,29)/b18-13+/t20-/m0/s1.

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

4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid has a molecular weight of 448.50 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid is sourced from PubChem (CID 2719173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).