2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C31H28IN3O6S — CID 126383474

About 2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126383474) has the molecular formula C31H28IN3O6S and a molecular weight of 697.55 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126383474
• Molecular Formula: C31H28IN3O6S
• Molecular Weight: 697.55 g/mol
• Exact Mass: 697.07
• IUPAC Name: 2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C31H28IN3O6S/c1-19-7-9-23(10-8-19)33-27(36)18-41-29-24(32)13-20(14-25(29)40-2)15-26-30(38)35(31(39)42-26)17-28(37)34-12-11-21-5-3-4-6-22(21)16-34/h3-10,13-15H,11-12,16-18H2,1-2H3,(H,33,36)/b26-15-
• InChIKey: TVSPCAJLPMFHPY-YSMPRRRNSA-N
• XLogP: 5.25
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.55
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126383474) is 2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is TVSPCAJLPMFHPY-YSMPRRRNSA-N. The full InChI is InChI=1S/C31H28IN3O6S/c1-19-7-9-23(10-8-19)33-27(36)18-41-29-24(32)13-20(14-25(29)40-2)15-26-30(38)35(31(39)42-26)17-28(37)34-12-11-21-5-3-4-6-22(21)16-34/h3-10,13-15H,11-12,16-18H2,1-2H3,(H,33,36)/b26-15-.

What are the key properties of 2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 697.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126383474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).