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

C30H26N2O8S — CID 76596607

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

4-[5-[[5-(3,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 76596607) has the molecular formula C30H26N2O8S and a molecular weight of 574.61 g/mol. Its IUPAC name is 4-[5-[[5-(3,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[5-(3,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 76596607
• Molecular Formula: C30H26N2O8S
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.14
• IUPAC Name: 4-[5-[[5-(3,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2C1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C30H26N2O8S/c1-5-39-29(36)25-16(2)31-30-32(26(25)19-12-21(37-3)14-22(13-19)38-4)27(33)24(41-30)15-20-10-11-23(40-20)17-6-8-18(9-7-17)28(34)35/h6-15,26H,5H2,1-4H3,(H,34,35)
• InChIKey: PMLFIAIFZMWQAC-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 129.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[5-[[5-(3,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 76596607) is 4-[5-[[5-(3,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[[5-(3,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2C1c1cc(OC)cc(OC)c1.

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

The InChIKey is PMLFIAIFZMWQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O8S/c1-5-39-29(36)25-16(2)31-30-32(26(25)19-12-21(37-3)14-22(13-19)38-4)27(33)24(41-30)15-20-10-11-23(40-20)17-6-8-18(9-7-17)28(34)35/h6-15,26H,5H2,1-4H3,(H,34,35).

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

4-[5-[[5-(3,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 574.61 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[5-(3,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 76596607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).