2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid

C23H18I2N2O6S — CID 126374870

About 2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid

2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid (PubChem CID 126374870) has the molecular formula C23H18I2N2O6S and a molecular weight of 704.28 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]-2,6-diiodophenoxy]acetic acid.

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]-2,6-diiodophenoxy]acetic acid
• PubChem CID: 126374870
• Molecular Formula: C23H18I2N2O6S
• Molecular Weight: 704.28 g/mol
• Exact Mass: 703.90
• 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]-2,6-diiodophenoxy]acetic acid
• SMILES: O=C(O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1I
• InChI: InChI=1S/C23H18I2N2O6S/c24-16-7-13(8-17(25)21(16)33-12-20(29)30)9-18-22(31)27(23(32)34-18)11-19(28)26-6-5-14-3-1-2-4-15(14)10-26/h1-4,7-9H,5-6,10-12H2,(H,29,30)/b18-9-
• InChIKey: NGYPADIINSEWFB-NVMNQCDNSA-N
• XLogP: 3.98
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.28
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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]-2,6-diiodophenoxy]acetic acid?

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]-2,6-diiodophenoxy]acetic acid (CID 126374870) is 2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid.

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]-2,6-diiodophenoxy]acetic acid?

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]-2,6-diiodophenoxy]acetic acid is O=C(O)COc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1I.

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]-2,6-diiodophenoxy]acetic acid?

The InChIKey is NGYPADIINSEWFB-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H18I2N2O6S/c24-16-7-13(8-17(25)21(16)33-12-20(29)30)9-18-22(31)27(23(32)34-18)11-19(28)26-6-5-14-3-1-2-4-15(14)10-26/h1-4,7-9H,5-6,10-12H2,(H,29,30)/b18-9-.

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]-2,6-diiodophenoxy]acetic acid?

2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid has a molecular weight of 704.28 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2,6-diiodophenoxy]acetic acid is sourced from PubChem (CID 126374870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).