(2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone

C20H25ClFNO2S — CID 69321449

IUPAC(2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone
SMILESCCCCN1C(C(C)(C)C)=CS/C1=C(/F)C(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C20H25ClFNO2S/c1-6-7-10-23-16(20(2,3)4)12-26-19(23)17(22)18(24)14-11-13(21)8-9-15(14)25-5/h8-9,11-12H,6-7,10H2,1-5H3/b19-17+
InChIKeyHBCVQZASXDBTGJ-HTXNQAPBSA-N
MW397.94 g/mol
LogP6.41
Rot. Bonds6

About (2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone

(2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone (PubChem CID 69321449) has the molecular formula C20H25ClFNO2S and a molecular weight of 397.94 g/mol. Its IUPAC name is (2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone.

Molecular Properties

Compound Name(2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone
PubChem CID69321449
Molecular FormulaC20H25ClFNO2S
Molecular Weight397.94 g/mol
Exact Mass397.13
IUPAC Name(2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone
SMILESCCCCN1C(C(C)(C)C)=CS/C1=C(/F)C(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C20H25ClFNO2S/c1-6-7-10-23-16(20(2,3)4)12-26-19(23)17(22)18(24)14-11-13(21)8-9-15(14)25-5/h8-9,11-12H,6-7,10H2,1-5H3/b19-17+
InChIKeyHBCVQZASXDBTGJ-HTXNQAPBSA-N
XLogP6.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.94
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69323133
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
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
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
N-(3-butyl-4,5-dimethyl-1,3-thiazolidin-2-ylidene)-5-chloro-2-methoxybenzamide
CID 67280856
3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione
CID 82134939
N-(3-butyl-5-ethyl-1,3-thiazolidin-2-ylidene)-5-chloro-2-methoxybenzamide
CID 24963879
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
(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
(2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 24955353
tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate
CID 25171868
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 62789919

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone?
The IUPAC name of (2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone (CID 69321449) is (2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone.
What is the SMILES notation for (2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone?
The canonical SMILES for (2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone is CCCCN1C(C(C)(C)C)=CS/C1=C(/F)C(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of (2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone?
The InChIKey is HBCVQZASXDBTGJ-HTXNQAPBSA-N. The full InChI is InChI=1S/C20H25ClFNO2S/c1-6-7-10-23-16(20(2,3)4)12-26-19(23)17(22)18(24)14-11-13(21)8-9-15(14)25-5/h8-9,11-12H,6-7,10H2,1-5H3/b19-17+.
What are the key properties of (2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone?
(2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone has a molecular weight of 397.94 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone is sourced from PubChem (CID 69321449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).