N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C25H21BrN2O4S2 — CID 126231392

About N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126231392) has the molecular formula C25H21BrN2O4S2 and a molecular weight of 557.49 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126231392
• Molecular Formula: C25H21BrN2O4S2
• Molecular Weight: 557.49 g/mol
• Exact Mass: 556.01
• IUPAC Name: N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1cc(Br)cc(C)c1NC(=O)COc1cccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1
• InChI: InChI=1S/C25H21BrN2O4S2/c1-15-9-18(26)10-16(2)23(15)27-22(29)14-32-19-6-3-5-17(11-19)12-21-24(30)28(25(33)34-21)13-20-7-4-8-31-20/h3-12H,13-14H2,1-2H3,(H,27,29)/b21-12-
• InChIKey: JTXXLHHLSSUFBX-MTJSOVHGSA-N
• XLogP: 6.08
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	6.08
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-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126231392) is N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1cc(Br)cc(C)c1NC(=O)COc1cccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1.

What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is JTXXLHHLSSUFBX-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H21BrN2O4S2/c1-15-9-18(26)10-16(2)23(15)27-22(29)14-32-19-6-3-5-17(11-19)12-21-24(30)28(25(33)34-21)13-20-7-4-8-31-20/h3-12H,13-14H2,1-2H3,(H,27,29)/b21-12-.

What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 557.49 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2,6-dimethylphenyl)-2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126231392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).