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

C22H22BrCl2N3OS — CID 54369936

IUPAC2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
SMILESCN1CCN(c2cc(Br)ccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C22H22BrCl2N3OS/c1-26-6-8-27(9-7-26)20-13-16(23)3-2-15(20)12-21-22(29)28(10-11-30-21)17-4-5-18(24)19(25)14-17/h2-5,12-14H,6-11H2,1H3
InChIKeyUSLIZPFIHOOADH-UHFFFAOYSA-N
MW527.32 g/mol
LogP5.63
Rot. Bonds3

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

2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one (PubChem CID 54369936) has the molecular formula C22H22BrCl2N3OS and a molecular weight of 527.32 g/mol. Its IUPAC name is 2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one.

Molecular Properties

Compound Name2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
PubChem CID54369936
Molecular FormulaC22H22BrCl2N3OS
Molecular Weight527.32 g/mol
Exact Mass525.00
IUPAC Name2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
SMILESCN1CCN(c2cc(Br)ccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C22H22BrCl2N3OS/c1-26-6-8-27(9-7-26)20-13-16(23)3-2-15(20)12-21-22(29)28(10-11-30-21)17-4-5-18(24)19(25)14-17/h2-5,12-14H,6-11H2,1H3
InChIKeyUSLIZPFIHOOADH-UHFFFAOYSA-N
XLogP5.63
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.32
LogP ≤ 55.63
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

2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54040562
(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
4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 67656483
4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54508047
4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde
CID 174326589
4-(3,4-dichlorophenyl)-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one
CID 22346498
(5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87330915
4-(3,4-dichlorophenyl)-2-hydroxy-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one
CID 11634402
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one?
The IUPAC name of 2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one (CID 54369936) is 2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one.
What is the SMILES notation for 2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one?
The canonical SMILES for 2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one is CN1CCN(c2cc(Br)ccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of 2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one?
The InChIKey is USLIZPFIHOOADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrCl2N3OS/c1-26-6-8-27(9-7-26)20-13-16(23)3-2-15(20)12-21-22(29)28(10-11-30-21)17-4-5-18(24)19(25)14-17/h2-5,12-14H,6-11H2,1H3.
What are the key properties of 2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one?
2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one has a molecular weight of 527.32 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one is sourced from PubChem (CID 54369936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).