2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone

C18H13BrClNO2S — CID 1477685

IUPAC2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(-c2ccccc2)sc1C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C18H13BrClNO2S/c1-11-17(24-18(21-11)12-5-3-2-4-6-12)15(22)10-23-16-8-7-13(20)9-14(16)19/h2-9H,10H2,1H3
InChIKeyDPXSZVFRJHBIAE-UHFFFAOYSA-N
MW422.73 g/mol
LogP5.80
Rot. Bonds5

About 2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone

2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone (PubChem CID 1477685) has the molecular formula C18H13BrClNO2S and a molecular weight of 422.73 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
PubChem CID1477685
Molecular FormulaC18H13BrClNO2S
Molecular Weight422.73 g/mol
Exact Mass420.95
IUPAC Name2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(-c2ccccc2)sc1C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C18H13BrClNO2S/c1-11-17(24-18(21-11)12-5-3-2-4-6-12)15(22)10-23-16-8-7-13(20)9-14(16)19/h2-9H,10H2,1H3
InChIKeyDPXSZVFRJHBIAE-UHFFFAOYSA-N
XLogP5.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.73
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone (CID 1477685) is 2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone is Cc1nc(-c2ccccc2)sc1C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone?
The InChIKey is DPXSZVFRJHBIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClNO2S/c1-11-17(24-18(21-11)12-5-3-2-4-6-12)15(22)10-23-16-8-7-13(20)9-14(16)19/h2-9H,10H2,1H3.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone?
2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone has a molecular weight of 422.73 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 1477685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).