(2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate

C18H13Cl2NO2S — CID 16561708

IUPAC(2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1cccc(-c2nc(CC(=O)Oc3ccc(Cl)cc3Cl)cs2)c1
InChIInChI=1S/C18H13Cl2NO2S/c1-11-3-2-4-12(7-11)18-21-14(10-24-18)9-17(22)23-16-6-5-13(19)8-15(16)20/h2-8,10H,9H2,1H3
InChIKeyLQIYKLUVXAQODV-UHFFFAOYSA-N
MW378.28 g/mol
LogP5.57
Rot. Bonds4

About (2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate

(2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 16561708) has the molecular formula C18H13Cl2NO2S and a molecular weight of 378.28 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID16561708
Molecular FormulaC18H13Cl2NO2S
Molecular Weight378.28 g/mol
Exact Mass377.00
IUPAC Name(2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESCc1cccc(-c2nc(CC(=O)Oc3ccc(Cl)cc3Cl)cs2)c1
InChIInChI=1S/C18H13Cl2NO2S/c1-11-3-2-4-12(7-11)18-21-14(10-24-18)9-17(22)23-16-6-5-13(19)8-15(16)20/h2-8,10H,9H2,1H3
InChIKeyLQIYKLUVXAQODV-UHFFFAOYSA-N
XLogP5.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.28
LogP ≤ 55.57
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-chloro-4-nitrophenyl) 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 16563467
(3,5-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18207023
(2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18291326
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8870763
(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16960259
(4-chlorophenyl) 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 8764496
[(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 78831556
1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089439
N-cyclopropyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 17438306
methyl 2-[2-(3-chloro-4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 80574115
N,N-diethyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 78809222
methyl 2-[methyl-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 119040994

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate (CID 16561708) is (2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate is Cc1cccc(-c2nc(CC(=O)Oc3ccc(Cl)cc3Cl)cs2)c1.
What is the InChIKey of (2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is LQIYKLUVXAQODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO2S/c1-11-3-2-4-12(7-11)18-21-14(10-24-18)9-17(22)23-16-6-5-13(19)8-15(16)20/h2-8,10H,9H2,1H3.
What are the key properties of (2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
(2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 378.28 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 16561708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).