butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C28H28ClN3O3S — CID 137064862

About butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 137064862) has the molecular formula C28H28ClN3O3S and a molecular weight of 522.07 g/mol. Its IUPAC name is butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 137064862
• Molecular Formula: C28H28ClN3O3S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.15
• IUPAC Name: butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4cccc(Cl)c4C)NC3=O)c2C)cc1
• InChI: InChI=1S/C28H28ClN3O3S/c1-5-6-14-35-27(34)20-10-12-22(13-11-20)32-17(2)15-21(19(32)4)16-25-26(33)31-28(36-25)30-24-9-7-8-23(29)18(24)3/h7-13,15-16H,5-6,14H2,1-4H3,(H,30,31,33)/b25-16-
• InChIKey: YJBXGEKBVWGKAT-XYGWBWBKSA-N
• XLogP: 6.90
• TPSA: 72.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 137064862) is butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCCCOC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4cccc(Cl)c4C)NC3=O)c2C)cc1.

What is the InChIKey of butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is YJBXGEKBVWGKAT-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H28ClN3O3S/c1-5-6-14-35-27(34)20-10-12-22(13-11-20)32-17(2)15-21(19(32)4)16-25-26(33)31-28(36-25)30-24-9-7-8-23(29)18(24)3/h7-13,15-16H,5-6,14H2,1-4H3,(H,30,31,33)/b25-16-.

What are the key properties of butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 522.07 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 137064862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).