N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide

C26H26N4O2S — CID 137021408

About N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide

N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide (PubChem CID 137021408) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide
• PubChem CID: 137021408
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide
• SMILES: CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(NC(C)=O)cc4)c3C)S2)cc1
• InChI: InChI=1S/C26H26N4O2S/c1-5-19-6-8-22(9-7-19)28-26-29-25(32)24(33-26)15-20-14-16(2)30(17(20)3)23-12-10-21(11-13-23)27-18(4)31/h6-15H,5H2,1-4H3,(H,27,31)(H,28,29,32)/b24-15-
• InChIKey: DKALXNGYUOTMAC-IWIPYMOSSA-N
• XLogP: 5.51
• TPSA: 75.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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 N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide?

The IUPAC name of N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide (CID 137021408) is N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide is CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4ccc(NC(C)=O)cc4)c3C)S2)cc1.

What is the InChIKey of N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide?

The InChIKey is DKALXNGYUOTMAC-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-5-19-6-8-22(9-7-19)28-26-29-25(32)24(33-26)15-20-14-16(2)30(17(20)3)23-12-10-21(11-13-23)27-18(4)31/h6-15H,5H2,1-4H3,(H,27,31)(H,28,29,32)/b24-15-.

What are the key properties of N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide?

N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide has a molecular weight of 458.59 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 137021408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).