(4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate

C14H14ClNO2S — CID 55779468

IUPAC(4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCc1nc(CC(=O)Oc2cc(C)c(Cl)c(C)c2)cs1
InChIInChI=1S/C14H14ClNO2S/c1-8-4-12(5-9(2)14(8)15)18-13(17)6-11-7-19-10(3)16-11/h4-5,7H,6H2,1-3H3
InChIKeyQQCQWCAYLYWYEK-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.87
Rot. Bonds3

About (4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate

(4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate (PubChem CID 55779468) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate
PubChem CID55779468
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name(4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCc1nc(CC(=O)Oc2cc(C)c(Cl)c(C)c2)cs1
InChIInChI=1S/C14H14ClNO2S/c1-8-4-12(5-9(2)14(8)15)18-13(17)6-11-7-19-10(3)16-11/h4-5,7H,6H2,1-3H3
InChIKeyQQCQWCAYLYWYEK-UHFFFAOYSA-N
XLogP3.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55335110
(4-chloro-3,5-dimethylphenyl) 2-[2-(2-oxoimidazolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 55779661
(3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18207023
(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19170867
2-(2-methyl-1,3-thiazol-4-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 64990036
(3-methylphenyl)methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55327909
1-(4-amino-3,5-dichlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116609921
1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
CID 62799842
1-(2-chlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 62800198
(4-methylphenyl)methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55328053
dimethyl 5-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]oxybenzene-1,3-dicarboxylate
CID 9456487
2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 108760150

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate (CID 55779468) is (4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate is Cc1nc(CC(=O)Oc2cc(C)c(Cl)c(C)c2)cs1.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The InChIKey is QQCQWCAYLYWYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-8-4-12(5-9(2)14(8)15)18-13(17)6-11-7-19-10(3)16-11/h4-5,7H,6H2,1-3H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate?
(4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate has a molecular weight of 295.79 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 55779468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).