4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione

C22H21Cl2N3O2S — CID 54074424

IUPAC4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione
SMILESCN1CCN(c2ccccc2C=C2SCC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C22H21Cl2N3O2S/c1-25-8-10-26(11-9-25)19-5-3-2-4-15(19)12-20-22(29)27(21(28)14-30-20)16-6-7-17(23)18(24)13-16/h2-7,12-13H,8-11,14H2,1H3
InChIKeyMIROCPFMNLECCQ-UHFFFAOYSA-N
MW462.40 g/mol
LogP4.39
Rot. Bonds3

About 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione

4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione (PubChem CID 54074424) has the molecular formula C22H21Cl2N3O2S and a molecular weight of 462.40 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione
PubChem CID54074424
Molecular FormulaC22H21Cl2N3O2S
Molecular Weight462.40 g/mol
Exact Mass461.07
IUPAC Name4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione
SMILESCN1CCN(c2ccccc2C=C2SCC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C22H21Cl2N3O2S/c1-25-8-10-26(11-9-25)19-5-3-2-4-15(19)12-20-22(29)27(21(28)14-30-20)16-6-7-17(23)18(24)13-16/h2-7,12-13H,8-11,14H2,1H3
InChIKeyMIROCPFMNLECCQ-UHFFFAOYSA-N
XLogP4.39
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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
(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane
CID 91527259
1-(3,4-dichlorophenyl)-4-methyl-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperazine-2-carbaldehyde
CID 174369317
4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54508047
1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 54191443
1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110567085
1-(3,4-dichlorophenyl)-3-[1-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyrrolidin-2-one
CID 22343601
4-(3,4-dichlorophenyl)-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one
CID 22346498
(5E)-3-(3-chlorophenyl)-5-[(2-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872227
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]morpholin-3-one
CID 22346562

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione (CID 54074424) is 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione is CN1CCN(c2ccccc2C=C2SCC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione?
The InChIKey is MIROCPFMNLECCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2S/c1-25-8-10-26(11-9-25)19-5-3-2-4-15(19)12-20-22(29)27(21(28)14-30-20)16-6-7-17(23)18(24)13-16/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione?
4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione has a molecular weight of 462.40 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione is sourced from PubChem (CID 54074424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).