(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone

C16H17ClFNOS — CID 69321127

IUPAC(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone
SMILESCCCCN1C(C)=CS/C1=C\C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C16H17ClFNOS/c1-3-4-7-19-11(2)10-21-16(19)9-15(20)13-8-12(17)5-6-14(13)18/h5-6,8-10H,3-4,7H2,1-2H3/b16-9-
InChIKeyGXKDUOCUJIPLFK-SXGWCWSVSA-N
MW325.84 g/mol
LogP5.21
Rot. Bonds5

About (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone

(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone (PubChem CID 69321127) has the molecular formula C16H17ClFNOS and a molecular weight of 325.84 g/mol. Its IUPAC name is (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone.

Molecular Properties

Compound Name(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone
PubChem CID69321127
Molecular FormulaC16H17ClFNOS
Molecular Weight325.84 g/mol
Exact Mass325.07
IUPAC Name(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone
SMILESCCCCN1C(C)=CS/C1=C\C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C16H17ClFNOS/c1-3-4-7-19-11(2)10-21-16(19)9-15(20)13-8-12(17)5-6-14(13)18/h5-6,8-10H,3-4,7H2,1-2H3/b16-9-
InChIKeyGXKDUOCUJIPLFK-SXGWCWSVSA-N
XLogP5.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.84
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69324003
2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69323133
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone
CID 24955694
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone
CID 24951427
2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322444
2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69188067
2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322537
(2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 87719624
1-(5-chloro-2-fluorophenyl)pentan-1-one
CID 83988319
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
(2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone
CID 24956780
1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-one
CID 114885060

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone?
The IUPAC name of (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone (CID 69321127) is (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone.
What is the SMILES notation for (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone?
The canonical SMILES for (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone is CCCCN1C(C)=CS/C1=C\C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone?
The InChIKey is GXKDUOCUJIPLFK-SXGWCWSVSA-N. The full InChI is InChI=1S/C16H17ClFNOS/c1-3-4-7-19-11(2)10-21-16(19)9-15(20)13-8-12(17)5-6-14(13)18/h5-6,8-10H,3-4,7H2,1-2H3/b16-9-.
What are the key properties of (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone?
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone has a molecular weight of 325.84 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone is sourced from PubChem (CID 69321127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).