N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide

C24H25ClN2O5S2 — CID 3969575

About N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide

N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide (PubChem CID 3969575) has the molecular formula C24H25ClN2O5S2 and a molecular weight of 521.06 g/mol. Its IUPAC name is N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
• PubChem CID: 3969575
• Molecular Formula: C24H25ClN2O5S2
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.09
• IUPAC Name: N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
• SMILES: C=CCN1C(=O)C(=Cc2ccc(OCCCC)c(OC)c2)SC1=NS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H25ClN2O5S2/c1-4-6-14-32-20-12-7-17(15-21(20)31-3)16-22-23(28)27(13-5-2)24(33-22)26-34(29,30)19-10-8-18(25)9-11-19/h5,7-12,15-16H,2,4,6,13-14H2,1,3H3
• InChIKey: QXTKGMGPXDQMLC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide?

The IUPAC name of N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide (CID 3969575) is N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide.

What is the SMILES notation for N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide?

The canonical SMILES for N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide is C=CCN1C(=O)C(=Cc2ccc(OCCCC)c(OC)c2)SC1=NS(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide?

The InChIKey is QXTKGMGPXDQMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5S2/c1-4-6-14-32-20-12-7-17(15-21(20)31-3)16-22-23(28)27(13-5-2)24(33-22)26-34(29,30)19-10-8-18(25)9-11-19/h5,7-12,15-16H,2,4,6,13-14H2,1,3H3.

What are the key properties of N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide?

N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide has a molecular weight of 521.06 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 3969575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).