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

C29H23N3O4S — CID 126381682

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

2-[[2-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126381682) has the molecular formula C29H23N3O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[[2-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126381682
• Molecular Formula: C29H23N3O4S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.14
• IUPAC Name: 2-[[2-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O
• InChI: InChI=1S/C29H23N3O4S/c30-16-22-9-2-4-11-24(22)19-36-25-12-6-5-8-21(25)15-26-28(34)32(29(35)37-26)18-27(33)31-14-13-20-7-1-3-10-23(20)17-31/h1-12,15H,13-14,17-19H2/b26-15-
• InChIKey: DJUNUDRLMBNQRA-YSMPRRRNSA-N
• XLogP: 4.76
• TPSA: 90.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126381682) is 2-[[2-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[2-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O.

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

The InChIKey is DJUNUDRLMBNQRA-YSMPRRRNSA-N. The full InChI is InChI=1S/C29H23N3O4S/c30-16-22-9-2-4-11-24(22)19-36-25-12-6-5-8-21(25)15-26-28(34)32(29(35)37-26)18-27(33)31-14-13-20-7-1-3-10-23(20)17-31/h1-12,15H,13-14,17-19H2/b26-15-.

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

2-[[2-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 509.59 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126381682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).