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

C33H33N3O7S — CID 4617767

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

3-[3-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 4617767) has the molecular formula C33H33N3O7S and a molecular weight of 615.71 g/mol. Its IUPAC name is 3-[3-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-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-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 4617767
• Molecular Formula: C33H33N3O7S
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.20
• IUPAC Name: 3-[3-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-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(OC)c(OCC)c1
• InChI: InChI=1S/C33H33N3O7S/c1-7-42-26-16-21(12-13-25(26)41-6)29-28(32(40)43-8-2)19(4)34-33-36(29)30(37)27(44-33)17-23-14-18(3)35(20(23)5)24-11-9-10-22(15-24)31(38)39/h9-17,29H,7-8H2,1-6H3,(H,38,39)
• InChIKey: DGKVVWYUCXUTNL-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 121.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-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-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 4617767) is 3-[3-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-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-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-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-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-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(OC)c(OCC)c1.

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

The InChIKey is DGKVVWYUCXUTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O7S/c1-7-42-26-16-21(12-13-25(26)41-6)29-28(32(40)43-8-2)19(4)34-33-36(29)30(37)27(44-33)17-23-14-18(3)35(20(23)5)24-11-9-10-22(15-24)31(38)39/h9-17,29H,7-8H2,1-6H3,(H,38,39).

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

3-[3-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-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 615.71 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-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 4617767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).