N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide

C27H33N3O5S2 — CID 6295212

About N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide

N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide (PubChem CID 6295212) has the molecular formula C27H33N3O5S2 and a molecular weight of 543.71 g/mol. Its IUPAC name is N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 6295212
• Molecular Formula: C27H33N3O5S2
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.19
• IUPAC Name: N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
• SMILES: C=CCN1C(=O)C(CC(=O)Nc2ccc(OCCCCCC)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C27H33N3O5S2/c1-4-6-7-8-18-35-22-13-11-21(12-14-22)28-25(31)19-24-26(32)30(17-5-2)27(36-24)29-37(33,34)23-15-9-20(3)10-16-23/h5,9-16,24H,2,4,6-8,17-19H2,1,3H3,(H,28,31)/b29-27+
• InChIKey: JVKHKSBZIOCSRW-ORIPQNMZSA-N
• XLogP: 5.16
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide (CID 6295212) is N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide is C=CCN1C(=O)C(CC(=O)Nc2ccc(OCCCCCC)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is JVKHKSBZIOCSRW-ORIPQNMZSA-N. The full InChI is InChI=1S/C27H33N3O5S2/c1-4-6-7-8-18-35-22-13-11-21(12-14-22)28-25(31)19-24-26(32)30(17-5-2)27(36-24)29-37(33,34)23-15-9-20(3)10-16-23/h5,9-16,24H,2,4,6-8,17-19H2,1,3H3,(H,28,31)/b29-27+.

What are the key properties of N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?

N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 543.71 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hexoxyphenyl)-2-[(2E)-2-(4-methylphenyl)sulfonylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 6295212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).