N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C26H21BrN2O3S2 — CID 126234989

About N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126234989) has the molecular formula C26H21BrN2O3S2 and a molecular weight of 553.50 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126234989
• Molecular Formula: C26H21BrN2O3S2
• Molecular Weight: 553.50 g/mol
• Exact Mass: 552.02
• IUPAC Name: N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: C[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)SC1=S
• InChI: InChI=1S/C26H21BrN2O3S2/c1-17(19-5-3-2-4-6-19)29-25(31)23(34-26(29)33)15-18-7-13-22(14-8-18)32-16-24(30)28-21-11-9-20(27)10-12-21/h2-15,17H,16H2,1H3,(H,28,30)/b23-15-/t17-/m1/s1
• InChIKey: FJPXYJAYYBXVML-XMSCMFJESA-N
• XLogP: 6.43
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126234989) is N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is C[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)SC1=S.

What is the InChIKey of N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is FJPXYJAYYBXVML-XMSCMFJESA-N. The full InChI is InChI=1S/C26H21BrN2O3S2/c1-17(19-5-3-2-4-6-19)29-25(31)23(34-26(29)33)15-18-7-13-22(14-8-18)32-16-24(30)28-21-11-9-20(27)10-12-21/h2-15,17H,16H2,1H3,(H,28,30)/b23-15-/t17-/m1/s1.

What are the key properties of N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 553.50 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126234989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).