[2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate

C27H24F4N2O3S2 — CID 139371014

IUPAC[2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)NC1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H24F4N2O3S2/c28-21-3-1-16(11-23(21)30)9-18-13-20(32-25(34)15-38-27(37)33-5-7-36-8-6-33)14-19(26(18)35)10-17-2-4-22(29)24(31)12-17/h1-4,9-12,20H,5-8,13-15H2,(H,32,34)/b18-9+,19-10+
InChIKeyHBYCROKUZPIIQQ-VNIJRHKQSA-N
MW564.63 g/mol
LogP4.91
Rot. Bonds5

About [2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate

[2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate (PubChem CID 139371014) has the molecular formula C27H24F4N2O3S2 and a molecular weight of 564.63 g/mol. Its IUPAC name is [2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate
PubChem CID139371014
Molecular FormulaC27H24F4N2O3S2
Molecular Weight564.63 g/mol
Exact Mass564.12
IUPAC Name[2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)NC1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H24F4N2O3S2/c28-21-3-1-16(11-23(21)30)9-18-13-20(32-25(34)15-38-27(37)33-5-7-36-8-6-33)14-19(26(18)35)10-17-2-4-22(29)24(31)12-17/h1-4,9-12,20H,5-8,13-15H2,(H,32,34)/b18-9+,19-10+
InChIKeyHBYCROKUZPIIQQ-VNIJRHKQSA-N
XLogP4.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate?
The IUPAC name of [2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate (CID 139371014) is [2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate.
What is the SMILES notation for [2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate?
The canonical SMILES for [2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate is O=C(CSC(=S)N1CCOCC1)NC1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1.
What is the InChIKey of [2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate?
The InChIKey is HBYCROKUZPIIQQ-VNIJRHKQSA-N. The full InChI is InChI=1S/C27H24F4N2O3S2/c28-21-3-1-16(11-23(21)30)9-18-13-20(32-25(34)15-38-27(37)33-5-7-36-8-6-33)14-19(26(18)35)10-17-2-4-22(29)24(31)12-17/h1-4,9-12,20H,5-8,13-15H2,(H,32,34)/b18-9+,19-10+.
What are the key properties of [2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate?
[2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate has a molecular weight of 564.63 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate is sourced from PubChem (CID 139371014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).