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

C22H22Cl2FN3OS — CID 10298604

IUPAC(2Z)-4-(3,4-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCN1CCN(c2c(F)cccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C22H22Cl2FN3OS/c1-26-7-9-27(10-8-26)21-15(3-2-4-19(21)25)13-20-22(29)28(11-12-30-20)16-5-6-17(23)18(24)14-16/h2-6,13-14H,7-12H2,1H3/b20-13-
InChIKeyLCKQKNHLBUGERA-MOSHPQCFSA-N
MW466.41 g/mol
LogP5.01
Rot. Bonds3

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

(2Z)-4-(3,4-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (PubChem CID 10298604) has the molecular formula C22H22Cl2FN3OS and a molecular weight of 466.41 g/mol. Its IUPAC name is (2Z)-4-(3,4-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.

Molecular Properties

Compound Name(2Z)-4-(3,4-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
PubChem CID10298604
Molecular FormulaC22H22Cl2FN3OS
Molecular Weight466.41 g/mol
Exact Mass465.08
IUPAC Name(2Z)-4-(3,4-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCN1CCN(c2c(F)cccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C22H22Cl2FN3OS/c1-26-7-9-27(10-8-26)21-15(3-2-4-19(21)25)13-20-22(29)28(11-12-30-20)16-5-6-17(23)18(24)14-16/h2-6,13-14H,7-12H2,1H3/b20-13-
InChIKeyLCKQKNHLBUGERA-MOSHPQCFSA-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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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (CID 10298604) is (2Z)-4-(3,4-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.
What is the SMILES notation for (2Z)-4-(3,4-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The canonical SMILES for (2Z)-4-(3,4-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is CN1CCN(c2c(F)cccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of (2Z)-4-(3,4-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The InChIKey is LCKQKNHLBUGERA-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H22Cl2FN3OS/c1-26-7-9-27(10-8-26)21-15(3-2-4-19(21)25)13-20-22(29)28(11-12-30-20)16-5-6-17(23)18(24)14-16/h2-6,13-14H,7-12H2,1H3/b20-13-.
What are the key properties of (2Z)-4-(3,4-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
(2Z)-4-(3,4-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 (2Z)-4-(3,4-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 10298604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).