tert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate

C23H24F3NO2S2 — CID 142902697

IUPACtert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate
SMILESCc1cc(C(C)(C)C(=O)OC(C)(C)C)cc2sc(-c3ccc(SC(F)(F)F)cc3)nc12
InChIInChI=1S/C23H24F3NO2S2/c1-13-11-15(22(5,6)20(28)29-21(2,3)4)12-17-18(13)27-19(30-17)14-7-9-16(10-8-14)31-23(24,25)26/h7-12H,1-6H3
InChIKeyOCZIMNJMQFULMS-UHFFFAOYSA-N
MW467.58 g/mol
LogP7.50
Rot. Bonds4

About tert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate

tert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate (PubChem CID 142902697) has the molecular formula C23H24F3NO2S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate
PubChem CID142902697
Molecular FormulaC23H24F3NO2S2
Molecular Weight467.58 g/mol
Exact Mass467.12
IUPAC Nametert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate
SMILESCc1cc(C(C)(C)C(=O)OC(C)(C)C)cc2sc(-c3ccc(SC(F)(F)F)cc3)nc12
InChIInChI=1S/C23H24F3NO2S2/c1-13-11-15(22(5,6)20(28)29-21(2,3)4)12-17-18(13)27-19(30-17)14-7-9-16(10-8-14)31-23(24,25)26/h7-12H,1-6H3
InChIKeyOCZIMNJMQFULMS-UHFFFAOYSA-N
XLogP7.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate
CID 90745125
2-methyl-5-[4-(trifluoromethylsulfanyl)phenyl]thiophene
CID 122547721
1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride
CID 167649765
methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 51389501
2-(3,4-dimethoxyphenyl)-4,6-dimethyl-1,3-benzothiazole
CID 95909841
1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
CID 138974007
2-methyl-2-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-ylsulfanyl]phenoxy]propanoic acid
CID 10141498
2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid
CID 59193101
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate
CID 66864553
ethyl 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-4-yl]methylsulfanyl]phenoxy]butanoate
CID 68839267
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate (CID 142902697) is tert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate is Cc1cc(C(C)(C)C(=O)OC(C)(C)C)cc2sc(-c3ccc(SC(F)(F)F)cc3)nc12.
What is the InChIKey of tert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate?
The InChIKey is OCZIMNJMQFULMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO2S2/c1-13-11-15(22(5,6)20(28)29-21(2,3)4)12-17-18(13)27-19(30-17)14-7-9-16(10-8-14)31-23(24,25)26/h7-12H,1-6H3.
What are the key properties of tert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate?
tert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate has a molecular weight of 467.58 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[4-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]propanoate is sourced from PubChem (CID 142902697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).