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

C21H21Cl2N3OS — CID 10296589

IUPAC(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one
SMILESO=C1/C(=C/c2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2N3OS/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/h1-6,13-14,24H,7-12H2/b20-13-
InChIKeyJEZUNFQLOXFHOC-MOSHPQCFSA-N
MW434.39 g/mol
LogP4.52
Rot. Bonds3

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

(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one (PubChem CID 10296589) has the molecular formula C21H21Cl2N3OS and a molecular weight of 434.39 g/mol. Its IUPAC name is (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one.

Molecular Properties

Compound Name(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one
PubChem CID10296589
Molecular FormulaC21H21Cl2N3OS
Molecular Weight434.39 g/mol
Exact Mass433.08
IUPAC Name(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one
SMILESO=C1/C(=C/c2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2N3OS/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/h1-6,13-14,24H,7-12H2/b20-13-
InChIKeyJEZUNFQLOXFHOC-MOSHPQCFSA-N
XLogP4.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
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-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one?
The IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one (CID 10296589) is (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one.
What is the SMILES notation for (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one?
The canonical SMILES for (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one is 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?
The InChIKey is JEZUNFQLOXFHOC-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H21Cl2N3OS/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/h1-6,13-14,24H,7-12H2/b20-13-.
What are the key properties of (2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one?
(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one has a molecular weight of 434.39 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 10296589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).