(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone

C18H22FNOS — CID 69188065

IUPAC(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
SMILESCCCCN1C(C)=C(C)S/C1=C\C(=O)c1cc(F)ccc1C
InChIInChI=1S/C18H22FNOS/c1-5-6-9-20-13(3)14(4)22-18(20)11-17(21)16-10-15(19)8-7-12(16)2/h7-8,10-11H,5-6,9H2,1-4H3/b18-11-
InChIKeyAEDZVAWKLIIBQX-WQRHYEAKSA-N
MW319.44 g/mol
LogP5.26
Rot. Bonds5

About (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone

(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone (PubChem CID 69188065) has the molecular formula C18H22FNOS and a molecular weight of 319.44 g/mol. Its IUPAC name is (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone.

Molecular Properties

Compound Name(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
PubChem CID69188065
Molecular FormulaC18H22FNOS
Molecular Weight319.44 g/mol
Exact Mass319.14
IUPAC Name(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
SMILESCCCCN1C(C)=C(C)S/C1=C\C(=O)c1cc(F)ccc1C
InChIInChI=1S/C18H22FNOS/c1-5-6-9-20-13(3)14(4)22-18(20)11-17(21)16-10-15(19)8-7-12(16)2/h7-8,10-11H,5-6,9H2,1-4H3/b18-11-
InChIKeyAEDZVAWKLIIBQX-WQRHYEAKSA-N
XLogP5.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.44
LogP ≤ 55.26
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

2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69188067
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69324003
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone
CID 24951427
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone
CID 69322837
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone
CID 69321127
1-(5-fluoro-2-methylphenyl)pentan-1-one
CID 62622324
(E)-1-(5-fluoro-2-methylphenyl)pent-2-en-1-one
CID 103454335
(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
(3E)-1-butyl-5-fluoro-3-[2-(4-methylphenyl)-2-oxoethylidene]indol-2-one
CID 139227637
3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one
CID 115002060
(E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane
CID 123936129
methyl 5-fluoro-2-(octylamino)benzoate
CID 43735445

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone?
The IUPAC name of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone (CID 69188065) is (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone.
What is the SMILES notation for (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone?
The canonical SMILES for (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone is CCCCN1C(C)=C(C)S/C1=C\C(=O)c1cc(F)ccc1C.
What is the InChIKey of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone?
The InChIKey is AEDZVAWKLIIBQX-WQRHYEAKSA-N. The full InChI is InChI=1S/C18H22FNOS/c1-5-6-9-20-13(3)14(4)22-18(20)11-17(21)16-10-15(19)8-7-12(16)2/h7-8,10-11H,5-6,9H2,1-4H3/b18-11-.
What are the key properties of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone?
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone has a molecular weight of 319.44 g/mol, XLogP of 5.26, 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-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 69188065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).