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

C32H26N2O4S2 — CID 126249027

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

N-(2,5-dimethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126249027) has the molecular formula C32H26N2O4S2 and a molecular weight of 566.70 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126249027
• Molecular Formula: C32H26N2O4S2
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.13
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1ccc(C)c(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)cc2)c1
• InChI: InChI=1S/C32H26N2O4S2/c1-21-8-9-22(2)28(18-21)33-30(35)20-37-25-14-10-23(11-15-25)19-29-31(36)34(32(39)40-29)24-12-16-27(17-13-24)38-26-6-4-3-5-7-26/h3-19H,20H2,1-2H3,(H,33,35)/b29-19-
• InChIKey: PIKBOEZTYKBDQG-CEUNXORHSA-N
• XLogP: 7.52
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	7.52
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-(2,5-dimethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(2,5-dimethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126249027) is N-(2,5-dimethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(C)c(NC(=O)COc2ccc(/C=C3\SC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)cc2)c1.

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

The InChIKey is PIKBOEZTYKBDQG-CEUNXORHSA-N. The full InChI is InChI=1S/C32H26N2O4S2/c1-21-8-9-22(2)28(18-21)33-30(35)20-37-25-14-10-23(11-15-25)19-29-31(36)34(32(39)40-29)24-12-16-27(17-13-24)38-26-6-4-3-5-7-26/h3-19H,20H2,1-2H3,(H,33,35)/b29-19-.

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

N-(2,5-dimethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 566.70 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126249027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).