(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

C26H23Cl3N4O3S — CID 17317728

About (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17317728) has the molecular formula C26H23Cl3N4O3S and a molecular weight of 577.92 g/mol. Its IUPAC name is (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17317728
• Molecular Formula: C26H23Cl3N4O3S
• Molecular Weight: 577.92 g/mol
• Exact Mass: 576.06
• IUPAC Name: (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1
• InChI: InChI=1S/C26H23Cl3N4O3S/c1-16(34)32-10-12-33(13-11-32)23-7-3-18(15-22(23)29)30-26(37)31-25(35)9-5-19-4-8-24(36-19)20-6-2-17(27)14-21(20)28/h2-9,14-15H,10-13H2,1H3,(H2,30,31,35,37)/b9-5+
• InChIKey: GKXLRRSPRLVKOW-WEVVVXLNSA-N
• XLogP: 6.10
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.92
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17317728) is (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1.

What is the InChIKey of (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is GKXLRRSPRLVKOW-WEVVVXLNSA-N. The full InChI is InChI=1S/C26H23Cl3N4O3S/c1-16(34)32-10-12-33(13-11-32)23-7-3-18(15-22(23)29)30-26(37)31-25(35)9-5-19-4-8-24(36-19)20-6-2-17(27)14-21(20)28/h2-9,14-15H,10-13H2,1H3,(H2,30,31,35,37)/b9-5+.

What are the key properties of (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 577.92 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17317728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).