3-[5-[(Z)-[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 6156050

About 3-[5-[(Z)-[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

3-[5-[(Z)-[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 6156050) has the molecular formula C36H30N2O6S and a molecular weight of 618.71 g/mol. Its IUPAC name is 3-[5-[(Z)-[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: 3-[5-[(Z)-[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: 6156050
• Molecular Formula: C36H30N2O6S
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.18
• IUPAC Name: 3-[5-[(Z)-[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(-c4cccc(C(=O)O)c4)o3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C36H30N2O6S/c1-4-43-35(42)30-31(23-9-6-5-7-10-23)37-36-38(32(30)24-15-13-22(14-16-24)21(2)3)33(39)29(45-36)20-27-17-18-28(44-27)25-11-8-12-26(19-25)34(40)41/h5-21,32H,4H2,1-3H3,(H,40,41)/b29-20-
• InChIKey: VMPJZQFUSIEVBS-BRPDVVIDSA-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 3-[5-[(Z)-[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 3-[5-[(Z)-[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 6156050) is 3-[5-[(Z)-[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 3-[5-[(Z)-[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 3-[5-[(Z)-[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(-c4cccc(C(=O)O)c4)o3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

What are the key properties of 3-[5-[(Z)-[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?

3-[5-[(Z)-[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 3-[5-[(Z)-[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 6156050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).