(5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

C15H15F2N3OS — CID 72836855

IUPAC(5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3ccc(F)c(F)c3)S2)CC1
InChIInChI=1S/C15H15F2N3OS/c1-19-4-6-20(7-5-19)15-18-14(21)13(22-15)9-10-2-3-11(16)12(17)8-10/h2-3,8-9H,4-7H2,1H3/b13-9-
InChIKeyXUSSJXIJSMKFAR-LCYFTJDESA-N
MW323.37 g/mol
LogP2.18
Rot. Bonds1

About (5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

(5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 72836855) has the molecular formula C15H15F2N3OS and a molecular weight of 323.37 g/mol. Its IUPAC name is (5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID72836855
Molecular FormulaC15H15F2N3OS
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name(5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3ccc(F)c(F)c3)S2)CC1
InChIInChI=1S/C15H15F2N3OS/c1-19-4-6-20(7-5-19)15-18-14(21)13(22-15)9-10-2-3-11(16)12(17)8-10/h2-3,8-9H,4-7H2,1H3/b13-9-
InChIKeyXUSSJXIJSMKFAR-LCYFTJDESA-N
XLogP2.18
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 72836855) is (5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)/C(=C/c3ccc(F)c(F)c3)S2)CC1.
What is the InChIKey of (5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is XUSSJXIJSMKFAR-LCYFTJDESA-N. The full InChI is InChI=1S/C15H15F2N3OS/c1-19-4-6-20(7-5-19)15-18-14(21)13(22-15)9-10-2-3-11(16)12(17)8-10/h2-3,8-9H,4-7H2,1H3/b13-9-.
What are the key properties of (5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 323.37 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-difluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 72836855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).