N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

C24H30N2O5S3 — CID 98157183

About N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (PubChem CID 98157183) has the molecular formula C24H30N2O5S3 and a molecular weight of 522.71 g/mol. Its IUPAC name is N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
• PubChem CID: 98157183
• Molecular Formula: C24H30N2O5S3
• Molecular Weight: 522.71 g/mol
• Exact Mass: 522.13
• IUPAC Name: N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
• SMILES: CCCCCCCOc1ccc(/C=C2\SC(=NS(=O)(=O)c3cccs3)N(CC)C2=O)cc1OC
• InChI: InChI=1S/C24H30N2O5S3/c1-4-6-7-8-9-14-31-19-13-12-18(16-20(19)30-3)17-21-23(27)26(5-2)24(33-21)25-34(28,29)22-11-10-15-32-22/h10-13,15-17H,4-9,14H2,1-3H3/b21-17-,25-24?
• InChIKey: AREDDAOMNLAYSU-BULHBMDASA-N
• XLogP: 5.79
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.71
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The IUPAC name of N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (CID 98157183) is N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

What is the SMILES notation for N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The canonical SMILES for N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is CCCCCCCOc1ccc(/C=C2\SC(=NS(=O)(=O)c3cccs3)N(CC)C2=O)cc1OC.

What is the InChIKey of N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The InChIKey is AREDDAOMNLAYSU-BULHBMDASA-N. The full InChI is InChI=1S/C24H30N2O5S3/c1-4-6-7-8-9-14-31-19-13-12-18(16-20(19)30-3)17-21-23(27)26(5-2)24(33-21)25-34(28,29)22-11-10-15-32-22/h10-13,15-17H,4-9,14H2,1-3H3/b21-17-,25-24?.

What are the key properties of N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 522.71 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-3-ethyl-5-[(4-heptoxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 98157183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).