(2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one

C22H15FO2S — CID 126318139

IUPAC(2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2cccc(OCc3ccccc3F)c2)Sc2ccccc21
InChIInChI=1S/C22H15FO2S/c23-19-10-3-1-7-16(19)14-25-17-8-5-6-15(12-17)13-21-22(24)18-9-2-4-11-20(18)26-21/h1-13H,14H2/b21-13-
InChIKeyIMSNTQKUUYOYCB-BKUYFWCQSA-N
MW362.43 g/mol
LogP5.73
Rot. Bonds4

About (2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one

(2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 126318139) has the molecular formula C22H15FO2S and a molecular weight of 362.43 g/mol. Its IUPAC name is (2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID126318139
Molecular FormulaC22H15FO2S
Molecular Weight362.43 g/mol
Exact Mass362.08
IUPAC Name(2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2cccc(OCc3ccccc3F)c2)Sc2ccccc21
InChIInChI=1S/C22H15FO2S/c23-19-10-3-1-7-16(19)14-25-17-8-5-6-15(12-17)13-21-22(24)18-9-2-4-11-20(18)26-21/h1-13H,14H2/b21-13-
InChIKeyIMSNTQKUUYOYCB-BKUYFWCQSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 573387
(2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 2256359
2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile
CID 50887540
(5Z)-2-amino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 1252746
(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126209972
(5E)-2-(4-fluorophenyl)imino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137079886
(5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126138654
methyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126102789
ethyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017368
N-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126184261
(4E)-4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126088073
(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126024766

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one (CID 126318139) is (2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one is O=C1/C(=C/c2cccc(OCc3ccccc3F)c2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is IMSNTQKUUYOYCB-BKUYFWCQSA-N. The full InChI is InChI=1S/C22H15FO2S/c23-19-10-3-1-7-16(19)14-25-17-8-5-6-15(12-17)13-21-22(24)18-9-2-4-11-20(18)26-21/h1-13H,14H2/b21-13-.
What are the key properties of (2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 362.43 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 126318139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).