N-[1-(4-bromophenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide

C23H17BrN4O5S2 — CID 2850748

About N-[1-(4-bromophenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide

N-[1-(4-bromophenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide (PubChem CID 2850748) has the molecular formula C23H17BrN4O5S2 and a molecular weight of 573.45 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-bromophenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide
• PubChem CID: 2850748
• Molecular Formula: C23H17BrN4O5S2
• Molecular Weight: 573.45 g/mol
• Exact Mass: 571.98
• IUPAC Name: N-[1-(4-bromophenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=Cc1ccc(Br)cc1)NC(=O)c1ccco1
• InChI: InChI=1S/C23H17BrN4O5S2/c24-16-5-3-15(4-6-16)14-19(27-22(30)20-2-1-12-33-20)21(29)26-17-7-9-18(10-8-17)35(31,32)28-23-25-11-13-34-23/h1-14H,(H,25,28)(H,26,29)(H,27,30)
• InChIKey: ULGQVFISVKTONR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 130.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.45
LogP ≤ 5	4.71
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-bromophenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide?

The IUPAC name of N-[1-(4-bromophenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide (CID 2850748) is N-[1-(4-bromophenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-(4-bromophenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=Cc1ccc(Br)cc1)NC(=O)c1ccco1.

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

The InChIKey is ULGQVFISVKTONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O5S2/c24-16-5-3-15(4-6-16)14-19(27-22(30)20-2-1-12-33-20)21(29)26-17-7-9-18(10-8-17)35(31,32)28-23-25-11-13-34-23/h1-14H,(H,25,28)(H,26,29)(H,27,30).

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

N-[1-(4-bromophenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 573.45 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-bromophenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 2850748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).