2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide

C27H27Cl2N3O4S — CID 126141547

About 2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide

2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 126141547) has the molecular formula C27H27Cl2N3O4S and a molecular weight of 560.50 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 126141547
• Molecular Formula: C27H27Cl2N3O4S
• Molecular Weight: 560.50 g/mol
• Exact Mass: 559.11
• IUPAC Name: 2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4Cl)C3=O)cn(CC(=O)NCCCOC)c12
• InChI: InChI=1S/C27H27Cl2N3O4S/c1-3-17-6-4-7-21-19(14-31(25(17)21)16-24(33)30-10-5-11-36-2)12-23-26(34)32(27(35)37-23)15-18-8-9-20(28)13-22(18)29/h4,6-9,12-14H,3,5,10-11,15-16H2,1-2H3,(H,30,33)/b23-12-
• InChIKey: UBEBQVOQVMGEBC-FMCGGJTJSA-N
• XLogP: 5.90
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide (CID 126141547) is 2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide.

What is the SMILES notation for 2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide is CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4Cl)C3=O)cn(CC(=O)NCCCOC)c12.

What is the InChIKey of 2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide?

The InChIKey is UBEBQVOQVMGEBC-FMCGGJTJSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4S/c1-3-17-6-4-7-21-19(14-31(25(17)21)16-24(33)30-10-5-11-36-2)12-23-26(34)32(27(35)37-23)15-18-8-9-20(28)13-22(18)29/h4,6-9,12-14H,3,5,10-11,15-16H2,1-2H3,(H,30,33)/b23-12-.

What are the key properties of 2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide?

2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 560.50 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 126141547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).