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

C36H30N2O6S — CID 98453433

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

4-[5-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 98453433) has the molecular formula C36H30N2O6S and a molecular weight of 618.71 g/mol. Its IUPAC name is 4-[5-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 98453433
• Molecular Formula: C36H30N2O6S
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.18
• IUPAC Name: 4-[5-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C36H30N2O6S/c1-4-43-35(42)30-31(24-8-6-5-7-9-24)37-36-38(32(30)25-14-10-22(11-15-25)21(2)3)33(39)29(45-36)20-27-18-19-28(44-27)23-12-16-26(17-13-23)34(40)41/h5-21,32H,4H2,1-3H3,(H,40,41)/b29-20+/t32-/m0/s1
• InChIKey: HOQXGJBILRUAFP-QYJHSCKRSA-N
• XLogP: 6.02
• TPSA: 111.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 98453433) is 4-[5-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-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)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is HOQXGJBILRUAFP-QYJHSCKRSA-N. The full InChI is InChI=1S/C36H30N2O6S/c1-4-43-35(42)30-31(24-8-6-5-7-9-24)37-36-38(32(30)25-14-10-22(11-15-25)21(2)3)33(39)29(45-36)20-27-18-19-28(44-27)23-12-16-26(17-13-23)34(40)41/h5-21,32H,4H2,1-3H3,(H,40,41)/b29-20+/t32-/m0/s1.

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

4-[5-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 618.71 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 98453433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).