2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone

C22H26ClNO3S — CID 69322537

IUPAC2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCCCCN1C(=CC(=O)c2cc(Cl)ccc2OC)SC(C#CC(C)(C)O)=C1C
InChIInChI=1S/C22H26ClNO3S/c1-6-7-12-24-15(2)20(10-11-22(3,4)26)28-21(24)14-18(25)17-13-16(23)8-9-19(17)27-5/h8-9,13-14,26H,6-7,12H2,1-5H3
InChIKeyVAIMNGAFCIDZOP-UHFFFAOYSA-N
MW419.97 g/mol
LogP5.23
Rot. Bonds6

About 2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone

2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone (PubChem CID 69322537) has the molecular formula C22H26ClNO3S and a molecular weight of 419.97 g/mol. Its IUPAC name is 2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
PubChem CID69322537
Molecular FormulaC22H26ClNO3S
Molecular Weight419.97 g/mol
Exact Mass419.13
IUPAC Name2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCCCCN1C(=CC(=O)c2cc(Cl)ccc2OC)SC(C#CC(C)(C)O)=C1C
InChIInChI=1S/C22H26ClNO3S/c1-6-7-12-24-15(2)20(10-11-22(3,4)26)28-21(24)14-18(25)17-13-16(23)8-9-19(17)27-5/h8-9,13-14,26H,6-7,12H2,1-5H3
InChIKeyVAIMNGAFCIDZOP-UHFFFAOYSA-N
XLogP5.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.97
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69323133
(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
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone
CID 24951427
(2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone
CID 69321449
2-[5-tert-butyl-3-(2-methoxyethyl)-1,3,4-thiadiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69188299
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone
CID 69321127
1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone
CID 69322304
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69188067

Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?
The IUPAC name of 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) is 2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone is CCCCN1C(=CC(=O)c2cc(Cl)ccc2OC)SC(C#CC(C)(C)O)=C1C.
What is the InChIKey of 2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?
The InChIKey is VAIMNGAFCIDZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3S/c1-6-7-12-24-15(2)20(10-11-22(3,4)26)28-21(24)14-18(25)17-13-16(23)8-9-19(17)27-5/h8-9,13-14,26H,6-7,12H2,1-5H3.
What are the key properties of 2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?
2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone has a molecular weight of 419.97 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 69322537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).