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

C31H29N3O5S — CID 3373181

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

3-[3-[[6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 3373181) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is 3-[3-[[6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[[6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 3373181
• Molecular Formula: C31H29N3O5S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.18
• IUPAC Name: 3-[3-[[6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4cccc(C(=O)O)c4)c3C)c(=O)n2C1c1ccc(C)cc1
• InChI: InChI=1S/C31H29N3O5S/c1-6-39-30(38)26-19(4)32-31-34(27(26)21-12-10-17(2)11-13-21)28(35)25(40-31)16-23-14-18(3)33(20(23)5)24-9-7-8-22(15-24)29(36)37/h7-16,27H,6H2,1-5H3,(H,36,37)
• InChIKey: GLUZJZQZSIXAAM-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 102.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 3373181) is 3-[3-[[6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 3-[3-[[6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4cccc(C(=O)O)c4)c3C)c(=O)n2C1c1ccc(C)cc1.

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

The InChIKey is GLUZJZQZSIXAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-6-39-30(38)26-19(4)32-31-34(27(26)21-12-10-17(2)11-13-21)28(35)25(40-31)16-23-14-18(3)33(20(23)5)24-9-7-8-22(15-24)29(36)37/h7-16,27H,6H2,1-5H3,(H,36,37).

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

3-[3-[[6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 555.66 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 3373181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).