tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate

C22H22F3NO3S2 — CID 131985817

IUPACtert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO3S2/c1-20(2,3)29-19(27)21(4,5)30-16-11-8-14-12-26-31-18(14)17(16)13-6-9-15(10-7-13)28-22(23,24)25/h6-12H,1-5H3
InChIKeyZSVCYLGEIDWAPH-UHFFFAOYSA-N
MW469.55 g/mol
LogP7.07
Rot. Bonds5

About tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate

tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate (PubChem CID 131985817) has the molecular formula C22H22F3NO3S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate
PubChem CID131985817
Molecular FormulaC22H22F3NO3S2
Molecular Weight469.55 g/mol
Exact Mass469.10
IUPAC Nametert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO3S2/c1-20(2,3)29-19(27)21(4,5)30-16-11-8-14-12-26-31-18(14)17(16)13-6-9-15(10-7-13)28-22(23,24)25/h6-12H,1-5H3
InChIKeyZSVCYLGEIDWAPH-UHFFFAOYSA-N
XLogP7.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate with MolForge

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Related Compounds

2-Methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid
CID 121461412
6-Tert-butylsulfanyl-7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazole
CID 132084521
[4-(1,2-Benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate
CID 140814636
S-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739261
dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid
CID 160859029
2,4,4-Trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid
CID 160859030
Methyl 3-[3-(1,2-benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoate
CID 22558907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate (CID 131985817) is tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate is CC(C)(C)OC(=O)C(C)(C)Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate?
The InChIKey is ZSVCYLGEIDWAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3S2/c1-20(2,3)29-19(27)21(4,5)30-16-11-8-14-12-26-31-18(14)17(16)13-6-9-15(10-7-13)28-22(23,24)25/h6-12H,1-5H3.
What are the key properties of tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate?
tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate has a molecular weight of 469.55 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate is sourced from PubChem (CID 131985817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).