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

C29H23ClN2O7S — CID 3884893

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

4-[5-[[5-(4-chlorophenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3884893) has the molecular formula C29H23ClN2O7S and a molecular weight of 579.03 g/mol. Its IUPAC name is 4-[5-[[5-(4-chlorophenyl)-6-(2-methoxyethoxycarbonyl)-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-(4-chlorophenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 3884893
• Molecular Formula: C29H23ClN2O7S
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.09
• IUPAC Name: 4-[5-[[5-(4-chlorophenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H23ClN2O7S/c1-16-24(28(36)38-14-13-37-2)25(18-7-9-20(30)10-8-18)32-26(33)23(40-29(32)31-16)15-21-11-12-22(39-21)17-3-5-19(6-4-17)27(34)35/h3-12,15,25H,13-14H2,1-2H3,(H,34,35)
• InChIKey: UCTSGUXLIVGNJR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 120.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-(4-chlorophenyl)-6-(2-methoxyethoxycarbonyl)-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-(4-chlorophenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 3884893) is 4-[5-[[5-(4-chlorophenyl)-6-(2-methoxyethoxycarbonyl)-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-(4-chlorophenyl)-6-(2-methoxyethoxycarbonyl)-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-(4-chlorophenyl)-6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2C1c1ccc(Cl)cc1.

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

The InChIKey is UCTSGUXLIVGNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O7S/c1-16-24(28(36)38-14-13-37-2)25(18-7-9-20(30)10-8-18)32-26(33)23(40-29(32)31-16)15-21-11-12-22(39-21)17-3-5-19(6-4-17)27(34)35/h3-12,15,25H,13-14H2,1-2H3,(H,34,35).

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

4-[5-[[5-(4-chlorophenyl)-6-(2-methoxyethoxycarbonyl)-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 579.03 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[5-(4-chlorophenyl)-6-(2-methoxyethoxycarbonyl)-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 3884893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).