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

C23H18BrIN2O6S — CID 126379637

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

2-[2-bromo-6-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-iodophenoxy]acetic acid (PubChem CID 126379637) has the molecular formula C23H18BrIN2O6S and a molecular weight of 657.28 g/mol. Its IUPAC name is 2-[2-bromo-6-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-iodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-6-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-iodophenoxy]acetic acid
• PubChem CID: 126379637
• Molecular Formula: C23H18BrIN2O6S
• Molecular Weight: 657.28 g/mol
• Exact Mass: 655.91
• IUPAC Name: 2-[2-bromo-6-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-iodophenoxy]acetic acid
• SMILES: O=C(O)COc1c(Br)cc(I)cc1/C=C1\SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O
• InChI: InChI=1S/C23H18BrIN2O6S/c24-17-9-16(25)7-15(21(17)33-12-20(29)30)8-18-22(31)27(23(32)34-18)11-19(28)26-6-5-13-3-1-2-4-14(13)10-26/h1-4,7-9H,5-6,10-12H2,(H,29,30)/b18-8-
• InChIKey: DRCMVUDAAWHYCL-LSCVHKIXSA-N
• XLogP: 4.14
• 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	657.28
LogP ≤ 5	4.14
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-[2-bromo-6-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-iodophenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-6-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-iodophenoxy]acetic acid (CID 126379637) is 2-[2-bromo-6-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-iodophenoxy]acetic acid.

What is the SMILES notation for 2-[2-bromo-6-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-iodophenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-6-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-iodophenoxy]acetic acid is O=C(O)COc1c(Br)cc(I)cc1/C=C1\SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O.

What is the InChIKey of 2-[2-bromo-6-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-iodophenoxy]acetic acid?

The InChIKey is DRCMVUDAAWHYCL-LSCVHKIXSA-N. The full InChI is InChI=1S/C23H18BrIN2O6S/c24-17-9-16(25)7-15(21(17)33-12-20(29)30)8-18-22(31)27(23(32)34-18)11-19(28)26-6-5-13-3-1-2-4-14(13)10-26/h1-4,7-9H,5-6,10-12H2,(H,29,30)/b18-8-.

What are the key properties of 2-[2-bromo-6-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-iodophenoxy]acetic acid?

2-[2-bromo-6-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-iodophenoxy]acetic acid has a molecular weight of 657.28 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-iodophenoxy]acetic acid is sourced from PubChem (CID 126379637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).