(2Z)-4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one

C22H22Cl2FN3OS — CID 10115862

IUPAC(2Z)-4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCN1CCN(c2ccc(F)cc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C22H22Cl2FN3OS/c1-26-6-8-27(9-7-26)20-5-2-16(25)12-15(20)13-21-22(29)28(10-11-30-21)17-3-4-18(23)19(24)14-17/h2-5,12-14H,6-11H2,1H3/b21-13-
InChIKeyITUDMFOVEULQQJ-BKUYFWCQSA-N
MW466.41 g/mol
LogP5.01
Rot. Bonds3

About (2Z)-4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one

(2Z)-4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (PubChem CID 10115862) has the molecular formula C22H22Cl2FN3OS and a molecular weight of 466.41 g/mol. Its IUPAC name is (2Z)-4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.

Molecular Properties

Compound Name(2Z)-4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
PubChem CID10115862
Molecular FormulaC22H22Cl2FN3OS
Molecular Weight466.41 g/mol
Exact Mass465.08
IUPAC Name(2Z)-4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCN1CCN(c2ccc(F)cc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C22H22Cl2FN3OS/c1-26-6-8-27(9-7-26)20-5-2-16(25)12-15(20)13-21-22(29)28(10-11-30-21)17-3-4-18(23)19(24)14-17/h2-5,12-14H,6-11H2,1H3/b21-13-
InChIKeyITUDMFOVEULQQJ-BKUYFWCQSA-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-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (CID 10115862) is (2Z)-4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.
What is the SMILES notation for (2Z)-4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The canonical SMILES for (2Z)-4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is CN1CCN(c2ccc(F)cc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of (2Z)-4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The InChIKey is ITUDMFOVEULQQJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C22H22Cl2FN3OS/c1-26-6-8-27(9-7-26)20-5-2-16(25)12-15(20)13-21-22(29)28(10-11-30-21)17-3-4-18(23)19(24)14-17/h2-5,12-14H,6-11H2,1H3/b21-13-.
What are the key properties of (2Z)-4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
(2Z)-4-(3,4-dichlorophenyl)-2-[[5-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-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 10115862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).