(2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate

C19H16ClNO2S — CID 18291326

IUPAC(2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1cccc(C)c1OC(=O)Cc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H16ClNO2S/c1-12-4-3-5-13(2)18(12)23-17(22)10-16-11-24-19(21-16)14-6-8-15(20)9-7-14/h3-9,11H,10H2,1-2H3
InChIKeyARKOSTUUMDEELA-UHFFFAOYSA-N
MW357.86 g/mol
LogP5.23
Rot. Bonds4

About (2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate

(2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 18291326) has the molecular formula C19H16ClNO2S and a molecular weight of 357.86 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
PubChem CID18291326
Molecular FormulaC19H16ClNO2S
Molecular Weight357.86 g/mol
Exact Mass357.06
IUPAC Name(2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1cccc(C)c1OC(=O)Cc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H16ClNO2S/c1-12-4-3-5-13(2)18(12)23-17(22)10-16-11-24-19(21-16)14-6-8-15(20)9-7-14/h3-9,11H,10H2,1-2H3
InChIKeyARKOSTUUMDEELA-UHFFFAOYSA-N
XLogP5.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.86
LogP ≤ 55.23
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

(3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18207023
(4-chlorophenyl) 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 8764496
(2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16561708
(2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 16562698
2-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20988616
ethyl 2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetate
CID 78990286
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-methylpropyl)acetamide
CID 32978171
ethyl 2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 107380235
(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16960259
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9488944
1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089439
(2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55335110

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate (CID 18291326) is (2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate is Cc1cccc(C)c1OC(=O)Cc1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is ARKOSTUUMDEELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2S/c1-12-4-3-5-13(2)18(12)23-17(22)10-16-11-24-19(21-16)14-6-8-15(20)9-7-14/h3-9,11H,10H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate?
(2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 357.86 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 18291326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).