(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

C23H24FN3O3S — CID 11568412

IUPAC(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3CCN(C)CC3)=NC2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3S/c1-26-9-11-27(12-10-26)23-25-22(28)21(31-23)14-17-5-8-19(20(13-17)29-2)30-15-16-3-6-18(24)7-4-16/h3-8,13-14H,9-12,15H2,1-2H3/b21-14+
InChIKeyOKIYXVUJUYRRBR-KGENOOAVSA-N
MW441.53 g/mol
LogP3.63
Rot. Bonds5

About (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 11568412) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID11568412
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3CCN(C)CC3)=NC2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3S/c1-26-9-11-27(12-10-26)23-25-22(28)21(31-23)14-17-5-8-19(20(13-17)29-2)30-15-16-3-6-18(24)7-4-16/h3-8,13-14H,9-12,15H2,1-2H3/b21-14+
InChIKeyOKIYXVUJUYRRBR-KGENOOAVSA-N
XLogP3.63
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 11568412) is (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3CCN(C)CC3)=NC2=O)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is OKIYXVUJUYRRBR-KGENOOAVSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-26-9-11-27(12-10-26)23-25-22(28)21(31-23)14-17-5-8-19(20(13-17)29-2)30-15-16-3-6-18(24)7-4-16/h3-8,13-14H,9-12,15H2,1-2H3/b21-14+.
What are the key properties of (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 441.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 11568412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).