[5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate

C27H26FN3O4S2 — CID 19057159

About [5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate

[5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate (PubChem CID 19057159) has the molecular formula C27H26FN3O4S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is [5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate.

Molecular Properties

• Compound Name: [5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
• PubChem CID: 19057159
• Molecular Formula: C27H26FN3O4S2
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.13
• IUPAC Name: [5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
• SMILES: O=C(NCCc1cccc(F)c1)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H26FN3O4S2/c28-21-8-4-5-19(17-21)11-12-29-26(33)23(30-25(32)20-6-2-1-3-7-20)18-22-9-10-24(35-22)37-27(36)31-13-15-34-16-14-31/h1-10,17-18H,11-16H2,(H,29,33)(H,30,32)/b23-18-
• InChIKey: XDQLCGGZWDBXTD-NKFKGCMQSA-N
• XLogP: 4.26
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?

The IUPAC name of [5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate (CID 19057159) is [5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate.

What is the SMILES notation for [5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?

The canonical SMILES for [5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate is O=C(NCCc1cccc(F)c1)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1.

What is the InChIKey of [5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?

The InChIKey is XDQLCGGZWDBXTD-NKFKGCMQSA-N. The full InChI is InChI=1S/C27H26FN3O4S2/c28-21-8-4-5-19(17-21)11-12-29-26(33)23(30-25(32)20-6-2-1-3-7-20)18-22-9-10-24(35-22)37-27(36)31-13-15-34-16-14-31/h1-10,17-18H,11-16H2,(H,29,33)(H,30,32)/b23-18-.

What are the key properties of [5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?

[5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate has a molecular weight of 539.65 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate is sourced from PubChem (CID 19057159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).