ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate

C23H17BrCl2N2O4S — CID 126155081

About ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate

ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate (PubChem CID 126155081) has the molecular formula C23H17BrCl2N2O4S and a molecular weight of 568.28 g/mol. Its IUPAC name is ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
• PubChem CID: 126155081
• Molecular Formula: C23H17BrCl2N2O4S
• Molecular Weight: 568.28 g/mol
• Exact Mass: 565.95
• IUPAC Name: ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
• SMILES: CCOC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C23H17BrCl2N2O4S/c1-2-32-21(29)12-27-11-14(16-9-15(24)4-6-19(16)27)8-20-22(30)28(23(31)33-20)10-13-3-5-17(25)18(26)7-13/h3-9,11H,2,10,12H2,1H3/b20-8-
• InChIKey: RWEFPCTVJAZCAC-ZBKNUEDVSA-N
• XLogP: 6.51
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.28
LogP ≤ 5	6.51
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 ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?

The IUPAC name of ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate (CID 126155081) is ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?

The canonical SMILES for ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate is CCOC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)c2cc(Br)ccc21.

What is the InChIKey of ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?

The InChIKey is RWEFPCTVJAZCAC-ZBKNUEDVSA-N. The full InChI is InChI=1S/C23H17BrCl2N2O4S/c1-2-32-21(29)12-27-11-14(16-9-15(24)4-6-19(16)27)8-20-22(30)28(23(31)33-20)10-13-3-5-17(25)18(26)7-13/h3-9,11H,2,10,12H2,1H3/b20-8-.

What are the key properties of ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate?

ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate has a molecular weight of 568.28 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-bromo-3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 126155081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).