ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C22H21BrN2O4S2 — CID 126332504

About ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126332504) has the molecular formula C22H21BrN2O4S2 and a molecular weight of 521.46 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126332504
• Molecular Formula: C22H21BrN2O4S2
• Molecular Weight: 521.46 g/mol
• Exact Mass: 520.01
• IUPAC Name: ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc(N(C)C)cc2)C1=O
• InChI: InChI=1S/C22H21BrN2O4S2/c1-4-28-20(26)13-29-18-10-5-15(23)11-14(18)12-19-21(27)25(22(30)31-19)17-8-6-16(7-9-17)24(2)3/h5-12H,4,13H2,1-3H3/b19-12+
• InChIKey: AXEKEELPYYTCJW-XDHOZWIPSA-N
• XLogP: 4.86
• TPSA: 59.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126332504) is ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccc(N(C)C)cc2)C1=O.

What is the InChIKey of ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is AXEKEELPYYTCJW-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H21BrN2O4S2/c1-4-28-20(26)13-29-18-10-5-15(23)11-14(18)12-19-21(27)25(22(30)31-19)17-8-6-16(7-9-17)24(2)3/h5-12H,4,13H2,1-3H3/b19-12+.

What are the key properties of ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 521.46 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-bromo-2-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126332504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).