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

C32H31ClN4O4S — CID 126114110

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

4-[3-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 126114110) has the molecular formula C32H31ClN4O4S and a molecular weight of 603.14 g/mol. Its IUPAC name is 4-[3-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-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: 4-[3-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 126114110
• Molecular Formula: C32H31ClN4O4S
• Molecular Weight: 603.14 g/mol
• Exact Mass: 602.18
• IUPAC Name: 4-[3-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H31ClN4O4S/c1-6-35(7-2)30(39)27-19(4)34-32-37(28(27)21-8-12-24(33)13-9-21)29(38)26(42-32)17-23-16-18(3)36(20(23)5)25-14-10-22(11-15-25)31(40)41/h8-17,28H,6-7H2,1-5H3,(H,40,41)/b26-17+/t28-/m1/s1
• InChIKey: TUCKQFTXYBWBDX-XQNWCSQWSA-N
• XLogP: 4.86
• TPSA: 96.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.14
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-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 4-[3-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 126114110) is 4-[3-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-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 4-[3-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-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 4-[3-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of 4-[3-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-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 TUCKQFTXYBWBDX-XQNWCSQWSA-N. The full InChI is InChI=1S/C32H31ClN4O4S/c1-6-35(7-2)30(39)27-19(4)34-32-37(28(27)21-8-12-24(33)13-9-21)29(38)26(42-32)17-23-16-18(3)36(20(23)5)25-14-10-22(11-15-25)31(40)41/h8-17,28H,6-7H2,1-5H3,(H,40,41)/b26-17+/t28-/m1/s1.

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

4-[3-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-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 603.14 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(E)-[(5R)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-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 126114110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).