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

C30H26N2O6S — CID 4079234

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

4-[5-[[6-methoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 4079234) has the molecular formula C30H26N2O6S and a molecular weight of 542.61 g/mol. Its IUPAC name is 4-[5-[[6-methoxycarbonyl-7-methyl-3-oxo-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-[[6-methoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 4079234
• Molecular Formula: C30H26N2O6S
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.15
• IUPAC Name: 4-[5-[[6-methoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C30H26N2O6S/c1-16(2)18-5-9-20(10-6-18)26-25(29(36)37-4)17(3)31-30-32(26)27(33)24(39-30)15-22-13-14-23(38-22)19-7-11-21(12-8-19)28(34)35/h5-16,26H,1-4H3,(H,34,35)
• InChIKey: RJEMYKBEZYDSHM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 111.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[6-methoxycarbonyl-7-methyl-3-oxo-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-[[6-methoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 4079234) is 4-[5-[[6-methoxycarbonyl-7-methyl-3-oxo-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-[[6-methoxycarbonyl-7-methyl-3-oxo-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-[[6-methoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is RJEMYKBEZYDSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O6S/c1-16(2)18-5-9-20(10-6-18)26-25(29(36)37-4)17(3)31-30-32(26)27(33)24(39-30)15-22-13-14-23(38-22)19-7-11-21(12-8-19)28(34)35/h5-16,26H,1-4H3,(H,34,35).

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

4-[5-[[6-methoxycarbonyl-7-methyl-3-oxo-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 542.61 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[6-methoxycarbonyl-7-methyl-3-oxo-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 4079234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).