4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one

C22H22Cl2FN3OS — CID 67656483

IUPAC4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCN1CCN(c2c(F)cccc2C=C2SCCN(c3cccc(Cl)c3Cl)C2=O)CC1
InChIInChI=1S/C22H22Cl2FN3OS/c1-26-8-10-27(11-9-26)21-15(4-2-6-17(21)25)14-19-22(29)28(12-13-30-19)18-7-3-5-16(23)20(18)24/h2-7,14H,8-13H2,1H3
InChIKeyGNAOLVIXMJXAKL-UHFFFAOYSA-N
MW466.41 g/mol
LogP5.01
Rot. Bonds3

About 4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one

4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (PubChem CID 67656483) has the molecular formula C22H22Cl2FN3OS and a molecular weight of 466.41 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
PubChem CID67656483
Molecular FormulaC22H22Cl2FN3OS
Molecular Weight466.41 g/mol
Exact Mass465.08
IUPAC Name4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCN1CCN(c2c(F)cccc2C=C2SCCN(c3cccc(Cl)c3Cl)C2=O)CC1
InChIInChI=1S/C22H22Cl2FN3OS/c1-26-8-10-27(11-9-26)21-15(4-2-6-17(21)25)14-19-22(29)28(12-13-30-19)18-7-3-5-16(23)20(18)24/h2-7,14H,8-13H2,1H3
InChIKeyGNAOLVIXMJXAKL-UHFFFAOYSA-N
XLogP5.01
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54508047
2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54369936
2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54040562
(2E)-4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 11236111
4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54149860
(2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 22346517
(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane
CID 91527259
4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione
CID 54074424
1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 54191443
(2Z)-2-[(2-chlorophenyl)methylidene]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,4-benzothiazin-3-one
CID 46250452
1-(2-bromo-6-fluorophenyl)-4-methylpiperazine
CID 139569555
(2E)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CID 11671998

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The IUPAC name of 4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (CID 67656483) is 4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The canonical SMILES for 4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is CN1CCN(c2c(F)cccc2C=C2SCCN(c3cccc(Cl)c3Cl)C2=O)CC1.
What is the InChIKey of 4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The InChIKey is GNAOLVIXMJXAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3OS/c1-26-8-10-27(11-9-26)21-15(4-2-6-17(21)25)14-19-22(29)28(12-13-30-19)18-7-3-5-16(23)20(18)24/h2-7,14H,8-13H2,1H3.
What are the key properties of 4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one has a molecular weight of 466.41 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 67656483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).