2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide

C24H24N2O4S2 — CID 44821247

About 2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide

2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 44821247) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
• PubChem CID: 44821247
• Molecular Formula: C24H24N2O4S2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.12
• IUPAC Name: 2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(C3CC3)C2=O)ccc1OCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C24H24N2O4S2/c1-29-20-13-17(14-21-23(28)26(18-8-9-18)24(31)32-21)7-10-19(20)30-15-22(27)25-12-11-16-5-3-2-4-6-16/h2-7,10,13-14,18H,8-9,11-12,15H2,1H3,(H,25,27)/b21-14-
• InChIKey: ROQJYEWERSAJPH-STZFKDTASA-N
• XLogP: 3.80
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	3.80
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 2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide (CID 44821247) is 2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide is COc1cc(/C=C2\SC(=S)N(C3CC3)C2=O)ccc1OCC(=O)NCCc1ccccc1.

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

The InChIKey is ROQJYEWERSAJPH-STZFKDTASA-N. The full InChI is InChI=1S/C24H24N2O4S2/c1-29-20-13-17(14-21-23(28)26(18-8-9-18)24(31)32-21)7-10-19(20)30-15-22(27)25-12-11-16-5-3-2-4-6-16/h2-7,10,13-14,18H,8-9,11-12,15H2,1H3,(H,25,27)/b21-14-.

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

2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 468.60 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 44821247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).