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

C26H20BrN3O5S2 — CID 126335469

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

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126335469) has the molecular formula C26H20BrN3O5S2 and a molecular weight of 598.50 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126335469
• Molecular Formula: C26H20BrN3O5S2
• Molecular Weight: 598.50 g/mol
• Exact Mass: 597.00
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1cc(Br)c(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1C
• InChI: InChI=1S/C26H20BrN3O5S2/c1-15-11-21(27)22(12-16(15)2)28-24(31)14-35-20-9-3-17(4-10-20)13-23-25(32)29(26(36)37-23)18-5-7-19(8-6-18)30(33)34/h3-13H,14H2,1-2H3,(H,28,31)/b23-13-
• InChIKey: DSONXKTZIDYAED-QRVIBDJDSA-N
• XLogP: 6.40
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.50
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126335469) is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1cc(Br)c(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1C.

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

The InChIKey is DSONXKTZIDYAED-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H20BrN3O5S2/c1-15-11-21(27)22(12-16(15)2)28-24(31)14-35-20-9-3-17(4-10-20)13-23-25(32)29(26(36)37-23)18-5-7-19(8-6-18)30(33)34/h3-13H,14H2,1-2H3,(H,28,31)/b23-13-.

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

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 598.50 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126335469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).