2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid

C22H22F3NO3S2 — CID 160859030

IUPAC2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid
SMILESCC(C)(C)CC(C)(Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C22H22F3NO3S2/c1-20(2,3)12-21(4,19(27)28)30-16-10-7-14-11-26-31-18(14)17(16)13-5-8-15(9-6-13)29-22(23,24)25/h5-11H,12H2,1-4H3,(H,27,28)
InChIKeyZHCDLQUKAPJWEI-UHFFFAOYSA-N
MW469.55 g/mol
LogP7.23
Rot. Bonds6

About 2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid

2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid (PubChem CID 160859030) has the molecular formula C22H22F3NO3S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid.

Molecular Properties

Compound Name2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid
PubChem CID160859030
Molecular FormulaC22H22F3NO3S2
Molecular Weight469.55 g/mol
Exact Mass469.10
IUPAC Name2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid
SMILESCC(C)(C)CC(C)(Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C22H22F3NO3S2/c1-20(2,3)12-21(4,19(27)28)30-16-10-7-14-11-26-31-18(14)17(16)13-5-8-15(9-6-13)29-22(23,24)25/h5-11H,12H2,1-4H3,(H,27,28)
InChIKeyZHCDLQUKAPJWEI-UHFFFAOYSA-N
XLogP7.23
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid 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
Tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate
CID 131985817
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
3-[3-(1,2-Benzothiazol-5-yl)-4-cyclopentyloxyphenyl]propanoic acid
CID 22559145
3-[3-(1,2-Benzothiazol-5-yl)-4-cyclopentyloxyphenyl]-2-methylpropanoic acid
CID 68826696

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid?
The IUPAC name of 2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid (CID 160859030) is 2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid.
What is the SMILES notation for 2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid?
The canonical SMILES for 2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid is CC(C)(C)CC(C)(Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid?
The InChIKey is ZHCDLQUKAPJWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3S2/c1-20(2,3)12-21(4,19(27)28)30-16-10-7-14-11-26-31-18(14)17(16)13-5-8-15(9-6-13)29-22(23,24)25/h5-11H,12H2,1-4H3,(H,27,28).
What are the key properties of 2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid?
2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid has a molecular weight of 469.55 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid is sourced from PubChem (CID 160859030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).