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

C23H20Cl2F3NO4S — CID 59563487

IUPAC1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC1(C)CS(=O)(=O)C1
InChIInChI=1S/C23H20Cl2F3NO4S/c1-13-5-14(3-4-18(13)20(30)10-21(2)11-34(31,32)12-21)19-9-22(33-29-19,23(26,27)28)15-6-16(24)8-17(25)7-15/h3-8H,9-12H2,1-2H3
InChIKeyRMRDFRKRCJXOSV-UHFFFAOYSA-N
MW534.38 g/mol
LogP5.89
Rot. Bonds5

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

1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 59563487) has the molecular formula C23H20Cl2F3NO4S and a molecular weight of 534.38 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
PubChem CID59563487
Molecular FormulaC23H20Cl2F3NO4S
Molecular Weight534.38 g/mol
Exact Mass533.04
IUPAC Name1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC1(C)CS(=O)(=O)C1
InChIInChI=1S/C23H20Cl2F3NO4S/c1-13-5-14(3-4-18(13)20(30)10-21(2)11-34(31,32)12-21)19-9-22(33-29-19,23(26,27)28)15-6-16(24)8-17(25)7-15/h3-8H,9-12H2,1-2H3
InChIKeyRMRDFRKRCJXOSV-UHFFFAOYSA-N
XLogP5.89
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.38
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone with MolForge

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Related Compounds

1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
CID 59563493
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
4-[5-(3-amino-5-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 178099924
N-(3-chloro-1,1,1-trifluoropropan-2-yl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 169004156
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]-2-methylbenzamide
CID 162589172
methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-hydroxyiminoacetate
CID 173073852
4-[2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
CID 118053536
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethoxymethyl)benzamide
CID 25217023
4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-methylbenzohydrazide
CID 178131410

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 59563487) is 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.
What is the SMILES notation for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The canonical SMILES for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)CC1(C)CS(=O)(=O)C1.
What is the InChIKey of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
The InChIKey is RMRDFRKRCJXOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3NO4S/c1-13-5-14(3-4-18(13)20(30)10-21(2)11-34(31,32)12-21)19-9-22(33-29-19,23(26,27)28)15-6-16(24)8-17(25)7-15/h3-8H,9-12H2,1-2H3.
What are the key properties of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 534.38 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 59563487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).