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

C18H14F3NO3S2 — CID 121461412

IUPAC2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C18H14F3NO3S2/c1-17(2,16(23)24)26-13-8-5-11-9-22-27-15(11)14(13)10-3-6-12(7-4-10)25-18(19,20)21/h3-9H,1-2H3,(H,23,24)
InChIKeyPRPPMNZJSGSJED-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.82
Rot. Bonds5

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

2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid (PubChem CID 121461412) has the molecular formula C18H14F3NO3S2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid
PubChem CID121461412
Molecular FormulaC18H14F3NO3S2
Molecular Weight413.44 g/mol
Exact Mass413.04
IUPAC Name2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C18H14F3NO3S2/c1-17(2,16(23)24)26-13-8-5-11-9-22-27-15(11)14(13)10-3-6-12(7-4-10)25-18(19,20)21/h3-9H,1-2H3,(H,23,24)
InChIKeyPRPPMNZJSGSJED-UHFFFAOYSA-N
XLogP5.82
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid (CID 121461412) is 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid is CC(C)(Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid?
The InChIKey is PRPPMNZJSGSJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3S2/c1-17(2,16(23)24)26-13-8-5-11-9-22-27-15(11)14(13)10-3-6-12(7-4-10)25-18(19,20)21/h3-9H,1-2H3,(H,23,24).
What are the key properties of 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid?
2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid has a molecular weight of 413.44 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 121461412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).