4-[[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]methyl]benzoic acid

C30H25IN2O7S — CID 126386633

About 4-[[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]methyl]benzoic acid

4-[[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]methyl]benzoic acid (PubChem CID 126386633) has the molecular formula C30H25IN2O7S and a molecular weight of 684.51 g/mol. Its IUPAC name is 4-[[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]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[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]methyl]benzoic acid
• PubChem CID: 126386633
• Molecular Formula: C30H25IN2O7S
• Molecular Weight: 684.51 g/mol
• Exact Mass: 684.04
• IUPAC Name: 4-[[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]methyl]benzoic acid
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H25IN2O7S/c1-39-24-13-19(12-23(31)27(24)40-17-18-6-8-21(9-7-18)29(36)37)14-25-28(35)33(30(38)41-25)16-26(34)32-11-10-20-4-2-3-5-22(20)15-32/h2-9,12-14H,10-11,15-17H2,1H3,(H,36,37)/b25-14-
• InChIKey: XPHRXDXDLXVWNC-QFEZKATASA-N
• XLogP: 5.20
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.51
LogP ≤ 5	5.20
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 4-[[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]methyl]benzoic acid?

The IUPAC name of 4-[[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]methyl]benzoic acid (CID 126386633) is 4-[[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]methyl]benzoic acid.

What is the SMILES notation for 4-[[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]methyl]benzoic acid?

The canonical SMILES for 4-[[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]methyl]benzoic acid is COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[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]methyl]benzoic acid?

The InChIKey is XPHRXDXDLXVWNC-QFEZKATASA-N. The full InChI is InChI=1S/C30H25IN2O7S/c1-39-24-13-19(12-23(31)27(24)40-17-18-6-8-21(9-7-18)29(36)37)14-25-28(35)33(30(38)41-25)16-26(34)32-11-10-20-4-2-3-5-22(20)15-32/h2-9,12-14H,10-11,15-17H2,1H3,(H,36,37)/b25-14-.

What are the key properties of 4-[[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]methyl]benzoic acid?

4-[[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]methyl]benzoic acid has a molecular weight of 684.51 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[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]methyl]benzoic acid is sourced from PubChem (CID 126386633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).