(2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one

C21H20Cl2FN3OS — CID 10114962

IUPAC(2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one
SMILESO=C1/C(=C/c2cc(F)ccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2FN3OS/c22-17-3-2-16(13-18(17)23)27-9-10-29-20(21(27)28)12-14-11-15(24)1-4-19(14)26-7-5-25-6-8-26/h1-4,11-13,25H,5-10H2/b20-12-
InChIKeyATLDPSAQFNYPEF-NDENLUEZSA-N
MW452.38 g/mol
LogP4.66
Rot. Bonds3

About (2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one

(2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one (PubChem CID 10114962) has the molecular formula C21H20Cl2FN3OS and a molecular weight of 452.38 g/mol. Its IUPAC name is (2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one.

Molecular Properties

Compound Name(2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one
PubChem CID10114962
Molecular FormulaC21H20Cl2FN3OS
Molecular Weight452.38 g/mol
Exact Mass451.07
IUPAC Name(2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one
SMILESO=C1/C(=C/c2cc(F)ccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2FN3OS/c22-17-3-2-16(13-18(17)23)27-9-10-29-20(21(27)28)12-14-11-15(24)1-4-19(14)26-7-5-25-6-8-26/h1-4,11-13,25H,5-10H2/b20-12-
InChIKeyATLDPSAQFNYPEF-NDENLUEZSA-N
XLogP4.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.66
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-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one?
The IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one (CID 10114962) is (2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one.
What is the SMILES notation for (2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one?
The canonical SMILES for (2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one is O=C1/C(=C/c2cc(F)ccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one?
The InChIKey is ATLDPSAQFNYPEF-NDENLUEZSA-N. The full InChI is InChI=1S/C21H20Cl2FN3OS/c22-17-3-2-16(13-18(17)23)27-9-10-29-20(21(27)28)12-14-11-15(24)1-4-19(14)26-7-5-25-6-8-26/h1-4,11-13,25H,5-10H2/b20-12-.
What are the key properties of (2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one?
(2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one has a molecular weight of 452.38 g/mol, XLogP of 4.66, 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-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one is sourced from PubChem (CID 10114962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).