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

C17H11ClFNOS2 — CID 2940499

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccc(Cl)cc2)=NC1=Cc1cccc(F)c1
InChIInChI=1S/C17H11ClFNOS2/c18-13-6-4-11(5-7-13)10-22-17-20-15(16(21)23-17)9-12-2-1-3-14(19)8-12/h1-9H,10H2
InChIKeyXVYUJGLQZGIDLQ-UHFFFAOYSA-N
MW363.87 g/mol
LogP5.38
Rot. Bonds3

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

2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one (PubChem CID 2940499) has the molecular formula C17H11ClFNOS2 and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
PubChem CID2940499
Molecular FormulaC17H11ClFNOS2
Molecular Weight363.87 g/mol
Exact Mass363.00
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccc(Cl)cc2)=NC1=Cc1cccc(F)c1
InChIInChI=1S/C17H11ClFNOS2/c18-13-6-4-11(5-7-13)10-22-17-20-15(16(21)23-17)9-12-2-1-3-14(19)8-12/h1-9H,10H2
InChIKeyXVYUJGLQZGIDLQ-UHFFFAOYSA-N
XLogP5.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.87
LogP ≤ 55.38
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

(4Z)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
CID 2190998
4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
CID 2940755
(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one
CID 2191147
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
CID 2940520
(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
CID 2191251
(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2191287
(4Z)-2-benzylsulfanyl-4-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazol-5-one
CID 2181756
(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 2191832
(4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one
CID 2191217
1-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657412
(4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 2203832
2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2922507

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one (CID 2940499) is 2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one is O=C1SC(SCc2ccc(Cl)cc2)=NC1=Cc1cccc(F)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one?
The InChIKey is XVYUJGLQZGIDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNOS2/c18-13-6-4-11(5-7-13)10-22-17-20-15(16(21)23-17)9-12-2-1-3-14(19)8-12/h1-9H,10H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one?
2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one has a molecular weight of 363.87 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2940499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).