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

C27H26ClN3O4S2 — CID 19057147

IUPAC[5-[(Z)-2-benzamido-3-[2-(3-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
SMILESO=C(NCCc1cccc(Cl)c1)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C27H26ClN3O4S2/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-
InChIKeyDXJHWUNVPVMIPX-NKFKGCMQSA-N
MW556.11 g/mol
LogP4.77
Rot. Bonds8

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

[5-[(Z)-2-benzamido-3-[2-(3-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate (PubChem CID 19057147) has the molecular formula C27H26ClN3O4S2 and a molecular weight of 556.11 g/mol. Its IUPAC name is [5-[(Z)-2-benzamido-3-[2-(3-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[5-[(Z)-2-benzamido-3-[2-(3-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
PubChem CID19057147
Molecular FormulaC27H26ClN3O4S2
Molecular Weight556.11 g/mol
Exact Mass555.11
IUPAC Name[5-[(Z)-2-benzamido-3-[2-(3-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
SMILESO=C(NCCc1cccc(Cl)c1)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1
InChIInChI=1S/C27H26ClN3O4S2/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-
InChIKeyDXJHWUNVPVMIPX-NKFKGCMQSA-N
XLogP4.77
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.11
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[(Z)-2-benzamido-3-[2-(3-fluorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
CID 19057159
[5-[(Z)-2-benzamido-3-(cyclooctylamino)-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
CID 19057157
[5-[(E)-2-benzamido-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]furan-2-yl] morpholine-4-carbodithioate
CID 124656548
N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3869883
N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873960
N-[2-(3-chlorophenyl)ethyl]-5-(morpholine-4-carbonyl)pyridine-3-carboxamide
CID 109103786
N-[(Z)-1-(5-iodofuran-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19057172
N-[1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3135021
N-[(E)-3-(benzylamino)-1-[5-(2,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 6241436
N-[(E)-1-(1-methylpyrrol-2-yl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6487987
N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 1106740
3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-benzamido-3-[2-(3-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?
The IUPAC name of [5-[(Z)-2-benzamido-3-[2-(3-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate (CID 19057147) is [5-[(Z)-2-benzamido-3-[2-(3-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate.
What is the SMILES notation for [5-[(Z)-2-benzamido-3-[2-(3-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?
The canonical SMILES for [5-[(Z)-2-benzamido-3-[2-(3-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate is O=C(NCCc1cccc(Cl)c1)/C(=C/c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1.
What is the InChIKey of [5-[(Z)-2-benzamido-3-[2-(3-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?
The InChIKey is DXJHWUNVPVMIPX-NKFKGCMQSA-N. The full InChI is InChI=1S/C27H26ClN3O4S2/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-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate?
[5-[(Z)-2-benzamido-3-[2-(3-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate has a molecular weight of 556.11 g/mol, XLogP of 4.77, 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-chlorophenyl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl] morpholine-4-carbodithioate is sourced from PubChem (CID 19057147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).