1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone

C22H20BrCl2NO2S — CID 158772674

IUPAC1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone
SMILESCc1cc(C2=NOC(C)(c3cc(Cl)c(Br)c(Cl)c3)C2)ccc1C(=O)CC1CSC1
InChIInChI=1S/C22H20BrCl2NO2S/c1-12-5-14(3-4-16(12)20(27)6-13-10-29-11-13)19-9-22(2,28-26-19)15-7-17(24)21(23)18(25)8-15/h3-5,7-8,13H,6,9-11H2,1-2H3
InChIKeyIQBLNAFWAYTFCF-UHFFFAOYSA-N
MW513.28 g/mol
LogP7.04
Rot. Bonds5

About 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone

1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone (PubChem CID 158772674) has the molecular formula C22H20BrCl2NO2S and a molecular weight of 513.28 g/mol. Its IUPAC name is 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone
PubChem CID158772674
Molecular FormulaC22H20BrCl2NO2S
Molecular Weight513.28 g/mol
Exact Mass510.98
IUPAC Name1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone
SMILESCc1cc(C2=NOC(C)(c3cc(Cl)c(Br)c(Cl)c3)C2)ccc1C(=O)CC1CSC1
InChIInChI=1S/C22H20BrCl2NO2S/c1-12-5-14(3-4-16(12)20(27)6-13-10-29-11-13)19-9-22(2,28-26-19)15-7-17(24)21(23)18(25)8-15/h3-5,7-8,13H,6,9-11H2,1-2H3
InChIKeyIQBLNAFWAYTFCF-UHFFFAOYSA-N
XLogP7.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.28
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
CID 147542460
4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 118219264
methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 58338620
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(ethylcarbamoyl)-2-methylbenzamide
CID 59363948
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 158222560
1-[3-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-2-(thietan-3-yl)ethanone
CID 153005107
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
CID 123345182
4-[(5S)-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-[2-(ethylamino)-2-oxoethyl]-2-methylbenzamide
CID 58182787
1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one
CID 159860108
4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
CID 118052654
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(oxolan-2-yl)benzamide
CID 58182833
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-ethyl-2-methyl-N-(5-methylpyrimidin-2-yl)benzamide
CID 58182790

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone?
The IUPAC name of 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone (CID 158772674) is 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone.
What is the SMILES notation for 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone?
The canonical SMILES for 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone is Cc1cc(C2=NOC(C)(c3cc(Cl)c(Br)c(Cl)c3)C2)ccc1C(=O)CC1CSC1.
What is the InChIKey of 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone?
The InChIKey is IQBLNAFWAYTFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl2NO2S/c1-12-5-14(3-4-16(12)20(27)6-13-10-29-11-13)19-9-22(2,28-26-19)15-7-17(24)21(23)18(25)8-15/h3-5,7-8,13H,6,9-11H2,1-2H3.
What are the key properties of 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone?
1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone has a molecular weight of 513.28 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone is sourced from PubChem (CID 158772674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).