5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one

C16H9ClFNOS — CID 869606

IUPAC5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
SMILESO=C1N=C(c2ccccc2)SC1=Cc1c(F)cccc1Cl
InChIInChI=1S/C16H9ClFNOS/c17-12-7-4-8-13(18)11(12)9-14-15(20)19-16(21-14)10-5-2-1-3-6-10/h1-9H
InChIKeyIKJQJPQMMVSGNP-UHFFFAOYSA-N
MW317.77 g/mol
LogP4.54
Rot. Bonds2

About 5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one

5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one (PubChem CID 869606) has the molecular formula C16H9ClFNOS and a molecular weight of 317.77 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
PubChem CID869606
Molecular FormulaC16H9ClFNOS
Molecular Weight317.77 g/mol
Exact Mass317.01
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
SMILESO=C1N=C(c2ccccc2)SC1=Cc1c(F)cccc1Cl
InChIInChI=1S/C16H9ClFNOS/c17-12-7-4-8-13(18)11(12)9-14-15(20)19-16(21-14)10-5-2-1-3-6-10/h1-9H
InChIKeyIKJQJPQMMVSGNP-UHFFFAOYSA-N
XLogP4.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

5-(3-chlorobenzylidene)-2-p-tolylthiazol-4(5H)-one
CID 26368018
(5E)-5-[(2-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 5403197
(5z)-5-Benzylidene-2-phenyl-1,3-thiazol-4(5h)-one
CID 749733
5-(2-chloro-6-fluorobenzylidene)-2-phenyl-1,3-thiazol-4(5H)-one
CID 1741161
(5Z)-5-(2-fluorobenzylidene)-2-phenyl-1,3-thiazol-4(5H)-one
CID 5752495
(5Z)-5-[(4-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 164672821
(5Z)-2-Phenyl-5-(phenylmethylene)-4(5H)-thiazolone
CID 2835023
(5Z)-5-[(2-chlorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 141758683
5-[(2-Fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 762406
2-(2-Chloro-6-fluorophenyl)-1,3-thiazol-4-one
CID 130501300
5-[(2-Chloro-4-fluorophenyl)methylidene]-4-oxo-1,3-thiazole-2-carboxamide
CID 173777177
(5Z)-5-[(4-chlorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 164672822

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one (CID 869606) is 5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one is O=C1N=C(c2ccccc2)SC1=Cc1c(F)cccc1Cl.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
The InChIKey is IKJQJPQMMVSGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFNOS/c17-12-7-4-8-13(18)11(12)9-14-15(20)19-16(21-14)10-5-2-1-3-6-10/h1-9H.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one?
5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one has a molecular weight of 317.77 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one is sourced from PubChem (CID 869606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).