(2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate

C12H8Cl3NO2S — CID 55335110

IUPAC(2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCc1nc(CC(=O)Oc2c(Cl)cc(Cl)cc2Cl)cs1
InChIInChI=1S/C12H8Cl3NO2S/c1-6-16-8(5-19-6)4-11(17)18-12-9(14)2-7(13)3-10(12)15/h2-3,5H,4H2,1H3
InChIKeyNBXRKGJXULBUNB-UHFFFAOYSA-N
MW336.63 g/mol
LogP4.56
Rot. Bonds3

About (2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate

(2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate (PubChem CID 55335110) has the molecular formula C12H8Cl3NO2S and a molecular weight of 336.63 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate
PubChem CID55335110
Molecular FormulaC12H8Cl3NO2S
Molecular Weight336.63 g/mol
Exact Mass334.93
IUPAC Name(2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate
SMILESCc1nc(CC(=O)Oc2c(Cl)cc(Cl)cc2Cl)cs1
InChIInChI=1S/C12H8Cl3NO2S/c1-6-16-8(5-19-6)4-11(17)18-12-9(14)2-7(13)3-10(12)15/h2-3,5H,4H2,1H3
InChIKeyNBXRKGJXULBUNB-UHFFFAOYSA-N
XLogP4.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.63
LogP ≤ 54.56
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-chloro-3,5-dimethylphenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55779468
1-(2,5-dichlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 65317065
N-[[3,5-dichloro-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 60888100
1-(4-amino-3,5-dichlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116609921
1-(2-chlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 62800198
methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate
CID 80574111
(2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18291326
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 135821378
(2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16561708
2-(2,4-dichlorophenoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 47290674
1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
CID 62799842
(4-methylphenyl)methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55328053

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of (2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate (CID 55335110) is (2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for (2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate is Cc1nc(CC(=O)Oc2c(Cl)cc(Cl)cc2Cl)cs1.
What is the InChIKey of (2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate?
The InChIKey is NBXRKGJXULBUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3NO2S/c1-6-16-8(5-19-6)4-11(17)18-12-9(14)2-7(13)3-10(12)15/h2-3,5H,4H2,1H3.
What are the key properties of (2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate?
(2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate has a molecular weight of 336.63 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 2-(2-methyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 55335110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).