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

C16H16F3NO4S2 — CID 59759303

IUPAC2-methyl-2-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(OC(F)(F)F)cc2)cs1)C(=O)O
InChIInChI=1S/C16H16F3NO4S2/c1-15(2,13(21)22)26-14-20-10(9-25-14)7-8-23-11-3-5-12(6-4-11)24-16(17,18)19/h3-6,9H,7-8H2,1-2H3,(H,21,22)
InChIKeyKPORHAWQNNNCFS-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.62
Rot. Bonds8

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

2-methyl-2-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59759303) has the molecular formula C16H16F3NO4S2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID59759303
Molecular FormulaC16H16F3NO4S2
Molecular Weight407.44 g/mol
Exact Mass407.05
IUPAC Name2-methyl-2-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(OC(F)(F)F)cc2)cs1)C(=O)O
InChIInChI=1S/C16H16F3NO4S2/c1-15(2,13(21)22)26-14-20-10(9-25-14)7-8-23-11-3-5-12(6-4-11)24-16(17,18)19/h3-6,9H,7-8H2,1-2H3,(H,21,22)
InChIKeyKPORHAWQNNNCFS-UHFFFAOYSA-N
XLogP4.62
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59759303) is 2-methyl-2-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CC(C)(Sc1nc(CCOc2ccc(OC(F)(F)F)cc2)cs1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is KPORHAWQNNNCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4S2/c1-15(2,13(21)22)26-14-20-10(9-25-14)7-8-23-11-3-5-12(6-4-11)24-16(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-(trifluoromethoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 407.44 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59759303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).