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

C20H26ClNO2S — CID 69323133

IUPAC2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCCCCN1C(=CC(=O)c2cc(Cl)ccc2OC)SC=C1C(C)(C)C
InChIInChI=1S/C20H26ClNO2S/c1-6-7-10-22-18(20(2,3)4)13-25-19(22)12-16(23)15-11-14(21)8-9-17(15)24-5/h8-9,11-13H,6-7,10H2,1-5H3
InChIKeyQDSLTCQSFJNIJY-UHFFFAOYSA-N
MW379.95 g/mol
LogP6.11
Rot. Bonds6

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

2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone (PubChem CID 69323133) has the molecular formula C20H26ClNO2S and a molecular weight of 379.95 g/mol. Its IUPAC name is 2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone
PubChem CID69323133
Molecular FormulaC20H26ClNO2S
Molecular Weight379.95 g/mol
Exact Mass379.14
IUPAC Name2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCCCCN1C(=CC(=O)c2cc(Cl)ccc2OC)SC=C1C(C)(C)C
InChIInChI=1S/C20H26ClNO2S/c1-6-7-10-22-18(20(2,3)4)13-25-19(22)12-16(23)15-11-14(21)8-9-17(15)24-5/h8-9,11-13H,6-7,10H2,1-5H3
InChIKeyQDSLTCQSFJNIJY-UHFFFAOYSA-N
XLogP6.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.95
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone 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

(2E)-2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)-2-fluoroethanone
CID 69321449
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
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone
CID 69321127
(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
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-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 24955353
(2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone
CID 69188939
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
N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide
CID 87179548
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone
CID 24951427

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone?
The IUPAC name of 2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone (CID 69323133) is 2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone is CCCCN1C(=CC(=O)c2cc(Cl)ccc2OC)SC=C1C(C)(C)C.
What is the InChIKey of 2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone?
The InChIKey is QDSLTCQSFJNIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO2S/c1-6-7-10-22-18(20(2,3)4)13-25-19(22)12-16(23)15-11-14(21)8-9-17(15)24-5/h8-9,11-13H,6-7,10H2,1-5H3.
What are the key properties of 2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone?
2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone has a molecular weight of 379.95 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 69323133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).