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

C27H24N4O5S2 — CID 3114487

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

N-[1-(2-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]-4-methylbenzamide (PubChem CID 3114487) has the molecular formula C27H24N4O5S2 and a molecular weight of 548.65 g/mol. Its IUPAC name is N-[1-(2-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-(2-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]-4-methylbenzamide
• PubChem CID: 3114487
• Molecular Formula: C27H24N4O5S2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.12
• IUPAC Name: N-[1-(2-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]-4-methylbenzamide
• SMILES: COc1ccccc1C=C(NC(=O)c1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C27H24N4O5S2/c1-18-7-9-19(10-8-18)25(32)30-23(17-20-5-3-4-6-24(20)36-2)26(33)29-21-11-13-22(14-12-21)38(34,35)31-27-28-15-16-37-27/h3-17H,1-2H3,(H,28,31)(H,29,33)(H,30,32)
• InChIKey: HETQMQVRVCGPKM-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	4.67
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-(2-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]-4-methylbenzamide?

The IUPAC name of N-[1-(2-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]-4-methylbenzamide (CID 3114487) is N-[1-(2-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[1-(2-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]-4-methylbenzamide is COc1ccccc1C=C(NC(=O)c1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.

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

The InChIKey is HETQMQVRVCGPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5S2/c1-18-7-9-19(10-8-18)25(32)30-23(17-20-5-3-4-6-24(20)36-2)26(33)29-21-11-13-22(14-12-21)38(34,35)31-27-28-15-16-37-27/h3-17H,1-2H3,(H,28,31)(H,29,33)(H,30,32).

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

N-[1-(2-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 548.65 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 3114487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).