4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

C27H26N4O5S2 — CID 126392292

About 4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (PubChem CID 126392292) has the molecular formula C27H26N4O5S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
• PubChem CID: 126392292
• Molecular Formula: C27H26N4O5S2
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.13
• IUPAC Name: 4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
• SMILES: Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C27H26N4O5S2/c1-17-13-21(18(2)31(17)22-7-9-23(10-8-22)38(28,35)36)14-24-26(33)30(27(34)37-24)16-25(32)29-12-11-19-5-3-4-6-20(19)15-29/h3-10,13-14H,11-12,15-16H2,1-2H3,(H2,28,35,36)/b24-14-
• InChIKey: QAVHIOBMIWOUPY-OYKKKHCWSA-N
• XLogP: 3.36
• TPSA: 122.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?

The IUPAC name of 4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (CID 126392292) is 4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?

The InChIKey is QAVHIOBMIWOUPY-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H26N4O5S2/c1-17-13-21(18(2)31(17)22-7-9-23(10-8-22)38(28,35)36)14-24-26(33)30(27(34)37-24)16-25(32)29-12-11-19-5-3-4-6-20(19)15-29/h3-10,13-14H,11-12,15-16H2,1-2H3,(H2,28,35,36)/b24-14-.

What are the key properties of 4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?

4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 550.66 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 126392292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).