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

C16H17F2N3O2S — CID 16957264

IUPAC(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3ccc(OC(F)F)cc3)S2)CC1
InChIInChI=1S/C16H17F2N3O2S/c1-20-6-8-21(9-7-20)16-19-14(22)13(24-16)10-11-2-4-12(5-3-11)23-15(17)18/h2-5,10,15H,6-9H2,1H3/b13-10-
InChIKeyZBCIFIZCTXNMSU-RAXLEYEMSA-N
MW353.39 g/mol
LogP2.51
Rot. Bonds3

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

(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 16957264) has the molecular formula C16H17F2N3O2S and a molecular weight of 353.39 g/mol. Its IUPAC name is (5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID16957264
Molecular FormulaC16H17F2N3O2S
Molecular Weight353.39 g/mol
Exact Mass353.10
IUPAC Name(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3ccc(OC(F)F)cc3)S2)CC1
InChIInChI=1S/C16H17F2N3O2S/c1-20-6-8-21(9-7-20)16-19-14(22)13(24-16)10-11-2-4-12(5-3-11)23-15(17)18/h2-5,10,15H,6-9H2,1H3/b13-10-
InChIKeyZBCIFIZCTXNMSU-RAXLEYEMSA-N
XLogP2.51
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[4-(difluoromethoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 16957264) is (5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)/C(=C/c3ccc(OC(F)F)cc3)S2)CC1.
What is the InChIKey of (5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is ZBCIFIZCTXNMSU-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H17F2N3O2S/c1-20-6-8-21(9-7-20)16-19-14(22)13(24-16)10-11-2-4-12(5-3-11)23-15(17)18/h2-5,10,15H,6-9H2,1H3/b13-10-.
What are the key properties of (5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 353.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 16957264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).