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

C29H25N3O5S — CID 4568553

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

4-[3-[(6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 4568553) has the molecular formula C29H25N3O5S and a molecular weight of 527.60 g/mol. Its IUPAC name is 4-[3-[(6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 4568553
• Molecular Formula: C29H25N3O5S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.15
• IUPAC Name: 4-[3-[(6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C29H25N3O5S/c1-16-14-21(18(3)31(16)22-12-10-20(11-13-22)27(34)35)15-23-26(33)32-25(19-8-6-5-7-9-19)24(28(36)37-4)17(2)30-29(32)38-23/h5-15,25H,1-4H3,(H,34,35)
• InChIKey: ZQCDRJWITHCEPO-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 102.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	3.51
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 4-[3-[(6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[3-[(6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 4568553) is 4-[3-[(6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 4-[3-[(6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is COC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)c(=O)n2C1c1ccccc1.

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

The InChIKey is ZQCDRJWITHCEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5S/c1-16-14-21(18(3)31(16)22-12-10-20(11-13-22)27(34)35)15-23-26(33)32-25(19-8-6-5-7-9-19)24(28(36)37-4)17(2)30-29(32)38-23/h5-15,25H,1-4H3,(H,34,35).

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

4-[3-[(6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 527.60 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 4568553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).