2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C16H16F3NO3S2 — CID 59759053

IUPAC2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(C(F)(F)F)cc2)cs1)C(=O)O
InChIInChI=1S/C16H16F3NO3S2/c1-15(2,13(21)22)25-14-20-11(9-24-14)7-8-23-12-5-3-10(4-6-12)16(17,18)19/h3-6,9H,7-8H2,1-2H3,(H,21,22)
InChIKeyAIEMONSFTRAUJX-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.74
Rot. Bonds7

About 2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59759053) has the molecular formula C16H16F3NO3S2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID59759053
Molecular FormulaC16H16F3NO3S2
Molecular Weight391.44 g/mol
Exact Mass391.05
IUPAC Name2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(C(F)(F)F)cc2)cs1)C(=O)O
InChIInChI=1S/C16H16F3NO3S2/c1-15(2,13(21)22)25-14-20-11(9-24-14)7-8-23-12-5-3-10(4-6-12)16(17,18)19/h3-6,9H,7-8H2,1-2H3,(H,21,22)
InChIKeyAIEMONSFTRAUJX-UHFFFAOYSA-N
XLogP4.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59759053) is 2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CC(C)(Sc1nc(CCOc2ccc(C(F)(F)F)cc2)cs1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is AIEMONSFTRAUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3S2/c1-15(2,13(21)22)25-14-20-11(9-24-14)7-8-23-12-5-3-10(4-6-12)16(17,18)19/h3-6,9H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 391.44 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59759053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).