N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C24H23BrN2O4S2 — CID 126274766

About N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126274766) has the molecular formula C24H23BrN2O4S2 and a molecular weight of 547.50 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126274766
• Molecular Formula: C24H23BrN2O4S2
• Molecular Weight: 547.50 g/mol
• Exact Mass: 546.03
• IUPAC Name: N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1cc(NC(=O)COc2cccc(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c2)ccc1Br
• InChI: InChI=1S/C24H23BrN2O4S2/c1-15-10-17(7-8-20(15)25)26-22(28)14-31-18-5-2-4-16(11-18)12-21-23(29)27(24(32)33-21)13-19-6-3-9-30-19/h2,4-5,7-8,10-12,19H,3,6,9,13-14H2,1H3,(H,26,28)/b21-12-/t19-/m1/s1
• InChIKey: WJKCMEHLZMXONX-GFIJVFARSA-N
• XLogP: 5.16
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-bromo-3-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126274766) is N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1cc(NC(=O)COc2cccc(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c2)ccc1Br.

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

The InChIKey is WJKCMEHLZMXONX-GFIJVFARSA-N. The full InChI is InChI=1S/C24H23BrN2O4S2/c1-15-10-17(7-8-20(15)25)26-22(28)14-31-18-5-2-4-16(11-18)12-21-23(29)27(24(32)33-21)13-19-6-3-9-30-19/h2,4-5,7-8,10-12,19H,3,6,9,13-14H2,1H3,(H,26,28)/b21-12-/t19-/m1/s1.

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

N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 547.50 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126274766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).