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

C25H19N3O5S2 — CID 126346158

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

N-(4-methylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126346158) has the molecular formula C25H19N3O5S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126346158
• Molecular Formula: C25H19N3O5S2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.08
• IUPAC Name: N-(4-methylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1
• InChI: InChI=1S/C25H19N3O5S2/c1-16-2-6-18(7-3-16)26-23(29)15-33-21-12-4-17(5-13-21)14-22-24(30)27(25(34)35-22)19-8-10-20(11-9-19)28(31)32/h2-14H,15H2,1H3,(H,26,29)/b22-14-
• InChIKey: OYXNVHAOZBMJMQ-HMAPJEAMSA-N
• XLogP: 5.33
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	5.33
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-(4-methylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-methylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126346158) is N-(4-methylphenyl)-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-(4-methylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(4-methylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1.

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

The InChIKey is OYXNVHAOZBMJMQ-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H19N3O5S2/c1-16-2-6-18(7-3-16)26-23(29)15-33-21-12-4-17(5-13-21)14-22-24(30)27(25(34)35-22)19-8-10-20(11-9-19)28(31)32/h2-14H,15H2,1H3,(H,26,29)/b22-14-.

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

N-(4-methylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 505.58 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-2-[4-[(Z)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126346158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).