N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide

C26H22N4O5S2 — CID 3114468

About N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide

N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide (PubChem CID 3114468) has the molecular formula C26H22N4O5S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide
• PubChem CID: 3114468
• Molecular Formula: C26H22N4O5S2
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.10
• IUPAC Name: N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
• InChI: InChI=1S/C26H22N4O5S2/c1-35-21-11-7-18(8-12-21)17-23(29-24(31)19-5-3-2-4-6-19)25(32)28-20-9-13-22(14-10-20)37(33,34)30-26-27-15-16-36-26/h2-17H,1H3,(H,27,30)(H,28,32)(H,29,31)
• InChIKey: HDZOMSIVGBUNEV-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide (CID 3114468) is N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1.

What is the InChIKey of N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide?

The InChIKey is HDZOMSIVGBUNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5S2/c1-35-21-11-7-18(8-12-21)17-23(29-24(31)19-5-3-2-4-6-19)25(32)28-20-9-13-22(14-10-20)37(33,34)30-26-27-15-16-36-26/h2-17H,1H3,(H,27,30)(H,28,32)(H,29,31).

What are the key properties of N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide?

N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide has a molecular weight of 534.62 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 3114468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).