(3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate

C19H16ClNO2S — CID 18207023

IUPAC(3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1cc(C)cc(OC(=O)Cc2csc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C19H16ClNO2S/c1-12-7-13(2)9-17(8-12)23-18(22)10-16-11-24-19(21-16)14-3-5-15(20)6-4-14/h3-9,11H,10H2,1-2H3
InChIKeyGIYILPAHODYFFC-UHFFFAOYSA-N
MW357.86 g/mol
LogP5.23
Rot. Bonds4

About (3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate

(3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 18207023) has the molecular formula C19H16ClNO2S and a molecular weight of 357.86 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
PubChem CID18207023
Molecular FormulaC19H16ClNO2S
Molecular Weight357.86 g/mol
Exact Mass357.06
IUPAC Name(3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1cc(C)cc(OC(=O)Cc2csc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C19H16ClNO2S/c1-12-7-13(2)9-17(8-12)23-18(22)10-16-11-24-19(21-16)14-3-5-15(20)6-4-14/h3-9,11H,10H2,1-2H3
InChIKeyGIYILPAHODYFFC-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

(4-chlorophenyl) 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 8764496
(2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18291326
(2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16561708
(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16960259
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
N-[1-(4-chlorophenyl)-2,2-dihydroxyethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 146248223
(4-ethylphenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 26881766
1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
CID 8766342
(4-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55779468
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-methylpropyl)acetamide
CID 32978171
3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119220562

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate (CID 18207023) is (3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate is Cc1cc(C)cc(OC(=O)Cc2csc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is GIYILPAHODYFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2S/c1-12-7-13(2)9-17(8-12)23-18(22)10-16-11-24-19(21-16)14-3-5-15(20)6-4-14/h3-9,11H,10H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate?
(3,5-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 (3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 18207023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).