butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate

C22H20Cl2F3NO2S — CID 89444682

IUPACbutyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate
SMILESCCCCOC(=O)c1ccc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H20Cl2F3NO2S/c1-3-4-7-30-20(29)18-6-5-14(8-13(18)2)19-12-21(31-28-19,22(25,26)27)15-9-16(23)11-17(24)10-15/h5-6,8-11H,3-4,7,12H2,1-2H3
InChIKeyJGHFTRIYYORIKC-UHFFFAOYSA-N
MW490.37 g/mol
LogP7.56
Rot. Bonds6

About butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate

butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate (PubChem CID 89444682) has the molecular formula C22H20Cl2F3NO2S and a molecular weight of 490.37 g/mol. Its IUPAC name is butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namebutyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate
PubChem CID89444682
Molecular FormulaC22H20Cl2F3NO2S
Molecular Weight490.37 g/mol
Exact Mass489.05
IUPAC Namebutyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate
SMILESCCCCOC(=O)c1ccc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H20Cl2F3NO2S/c1-3-4-7-30-20(29)18-6-5-14(8-13(18)2)19-12-21(31-28-19,22(25,26)27)15-9-16(23)11-17(24)10-15/h5-6,8-11H,3-4,7,12H2,1-2H3
InChIKeyJGHFTRIYYORIKC-UHFFFAOYSA-N
XLogP7.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.37
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride
CID 158310853
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylbenzamide
CID 90134444
2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide
CID 89444634
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
2-methyl-N-(2-oxothietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide
CID 89444423
2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile
CID 89444718
5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-thiazole;N-(1-methyl-2-oxopyrrolidin-3-yl)formamide
CID 142461257
4-[5-(3-amino-5-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 178099924
butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate
CID 164568735
butyl 4-amino-2-methylbenzoate
CID 45089758
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
CID 59563493
ethyl (5S)-5-(3,5-dichlorophenyl)-3-hydroxy-3-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-(trifluoromethyl)thiolane-2-carboxylate
CID 118410426

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate?
The IUPAC name of butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate (CID 89444682) is butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate.
What is the SMILES notation for butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate?
The canonical SMILES for butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate is CCCCOC(=O)c1ccc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate?
The InChIKey is JGHFTRIYYORIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3NO2S/c1-3-4-7-30-20(29)18-6-5-14(8-13(18)2)19-12-21(31-28-19,22(25,26)27)15-9-16(23)11-17(24)10-15/h5-6,8-11H,3-4,7,12H2,1-2H3.
What are the key properties of butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate?
butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate has a molecular weight of 490.37 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 89444682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).