2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide

C23H23IN2O4S2 — CID 126243123

About 2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide

2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide (PubChem CID 126243123) has the molecular formula C23H23IN2O4S2 and a molecular weight of 582.49 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide
• PubChem CID: 126243123
• Molecular Formula: C23H23IN2O4S2
• Molecular Weight: 582.49 g/mol
• Exact Mass: 582.01
• IUPAC Name: 2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide
• SMILES: CCc1ccc(NC(=O)COc2c(I)cc(/C=C3\SC(=S)N(CC)C3=O)cc2OC)cc1
• InChI: InChI=1S/C23H23IN2O4S2/c1-4-14-6-8-16(9-7-14)25-20(27)13-30-21-17(24)10-15(11-18(21)29-3)12-19-22(28)26(5-2)23(31)32-19/h6-12H,4-5,13H2,1-3H3,(H,25,27)/b19-12-
• InChIKey: IINQAOSNMSWHLO-UNOMPAQXSA-N
• XLogP: 5.10
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.49
LogP ≤ 5	5.10
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': 'iodine', '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-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide (CID 126243123) is 2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide?

The canonical SMILES for 2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)COc2c(I)cc(/C=C3\SC(=S)N(CC)C3=O)cc2OC)cc1.

What is the InChIKey of 2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide?

The InChIKey is IINQAOSNMSWHLO-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H23IN2O4S2/c1-4-14-6-8-16(9-7-14)25-20(27)13-30-21-17(24)10-15(11-18(21)29-3)12-19-22(28)26(5-2)23(31)32-19/h6-12H,4-5,13H2,1-3H3,(H,25,27)/b19-12-.

What are the key properties of 2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide?

2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide has a molecular weight of 582.49 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126243123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).