ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate

C24H21BrClN3O3S — CID 126018921

About ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate

ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate (PubChem CID 126018921) has the molecular formula C24H21BrClN3O3S and a molecular weight of 546.87 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate
• PubChem CID: 126018921
• Molecular Formula: C24H21BrClN3O3S
• Molecular Weight: 546.87 g/mol
• Exact Mass: 545.02
• IUPAC Name: ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate
• SMILES: CCOC(=O)Cn1c(C)c(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)c2ccccc21
• InChI: InChI=1S/C24H21BrClN3O3S/c1-4-32-22(30)13-29-14(2)17(16-7-5-6-8-20(16)29)12-21-23(31)28(3)24(33-21)27-15-9-10-18(25)19(26)11-15/h5-12H,4,13H2,1-3H3/b21-12+,27-24-
• InChIKey: QOBJYAOENDEZLK-ISHFRVPGSA-N
• XLogP: 6.16
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.87
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate?

The IUPAC name of ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate (CID 126018921) is ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate?

The canonical SMILES for ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(C)C2=O)c2ccccc21.

What is the InChIKey of ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate?

The InChIKey is QOBJYAOENDEZLK-ISHFRVPGSA-N. The full InChI is InChI=1S/C24H21BrClN3O3S/c1-4-32-22(30)13-29-14(2)17(16-7-5-6-8-20(16)29)12-21-23(31)28(3)24(33-21)27-15-9-10-18(25)19(26)11-15/h5-12H,4,13H2,1-3H3/b21-12+,27-24-.

What are the key properties of ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate?

ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate has a molecular weight of 546.87 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 126018921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).