(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane

C23H27Cl2N3O2S — CID 91527259

IUPAC(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane
SMILESCOC.O=C1/C(=C/c2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2N3OS.C2H6O/c22-17-6-5-16(14-18(17)23)26-11-12-28-20(21(26)27)13-15-3-1-2-4-19(15)25-9-7-24-8-10-25;1-3-2/h1-6,13-14,24H,7-12H2;1-2H3/b20-13-;
InChIKeyPPNYGPWEMAITDR-MASIZSFYSA-N
MW480.46 g/mol
LogP4.79
Rot. Bonds3

About (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane

(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane (PubChem CID 91527259) has the molecular formula C23H27Cl2N3O2S and a molecular weight of 480.46 g/mol. Its IUPAC name is (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane.

Molecular Properties

Compound Name(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane
PubChem CID91527259
Molecular FormulaC23H27Cl2N3O2S
Molecular Weight480.46 g/mol
Exact Mass479.12
IUPAC Name(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane
SMILESCOC.O=C1/C(=C/c2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2N3OS.C2H6O/c22-17-6-5-16(14-18(17)23)26-11-12-28-20(21(26)27)13-15-3-1-2-4-19(15)25-9-7-24-8-10-25;1-3-2/h1-6,13-14,24H,7-12H2;1-2H3/b20-13-;
InChIKeyPPNYGPWEMAITDR-MASIZSFYSA-N
XLogP4.79
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54040562
2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54369936
4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione
CID 54074424
(2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 22346517
(2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one
CID 22346513
(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
4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54508047
4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 69336086
4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 67656483
1-(2-chlorophenyl)piperazine
CID 162116490
1-(2-chlorophenyl)piperazine;dihydrochloride
CID 3018683

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane?
The IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane (CID 91527259) is (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane.
What is the SMILES notation for (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane?
The canonical SMILES for (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane is COC.O=C1/C(=C/c2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane?
The InChIKey is PPNYGPWEMAITDR-MASIZSFYSA-N. The full InChI is InChI=1S/C21H21Cl2N3OS.C2H6O/c22-17-6-5-16(14-18(17)23)26-11-12-28-20(21(26)27)13-15-3-1-2-4-19(15)25-9-7-24-8-10-25;1-3-2/h1-6,13-14,24H,7-12H2;1-2H3/b20-13-;.
What are the key properties of (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane?
(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane has a molecular weight of 480.46 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane is sourced from PubChem (CID 91527259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).