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

C11H7ClFNOS2 — CID 2226730

IUPAC(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2c(F)cccc2Cl)C(=O)S1
InChIInChI=1S/C11H7ClFNOS2/c1-16-11-14-9(10(15)17-11)5-6-7(12)3-2-4-8(6)13/h2-5H,1H3/b9-5-
InChIKeyWQKJXRLILRLDRF-UITAMQMPSA-N
MW287.77 g/mol
LogP3.81
Rot. Bonds1

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

(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 2226730) has the molecular formula C11H7ClFNOS2 and a molecular weight of 287.77 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID2226730
Molecular FormulaC11H7ClFNOS2
Molecular Weight287.77 g/mol
Exact Mass286.96
IUPAC Name(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C\c2c(F)cccc2Cl)C(=O)S1
InChIInChI=1S/C11H7ClFNOS2/c1-16-11-14-9(10(15)17-11)5-6-7(12)3-2-4-8(6)13/h2-5H,1H3/b9-5-
InChIKeyWQKJXRLILRLDRF-UITAMQMPSA-N
XLogP3.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
CID 7098505
(4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6997797
4-[(2-chloro-6-fluorophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 3915691
(4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2234851
(3E,5E)-3,5-bis[(2-chloro-6-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 46505680
2,6-bis[(2-chloro-6-fluorophenyl)methylidene]cyclohexan-1-one
CID 5143813
(4Z)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
CID 2190998
2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
CID 2940499
4-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 5214242
(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]imidazolidine-2,4-dione
CID 697026
5-[(2-chloro-6-fluorophenyl)methylidene]imidazolidine-2,4-dione
CID 2913509
4-[(2-chloro-6-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 74696440

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 2226730) is (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is CSC1=N/C(=C\c2c(F)cccc2Cl)C(=O)S1.
What is the InChIKey of (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is WQKJXRLILRLDRF-UITAMQMPSA-N. The full InChI is InChI=1S/C11H7ClFNOS2/c1-16-11-14-9(10(15)17-11)5-6-7(12)3-2-4-8(6)13/h2-5H,1H3/b9-5-.
What are the key properties of (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 287.77 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2226730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).