5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid

C13H11F3N2O4S2 — CID 86566879

IUPAC5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NS(=O)(=O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O4S2/c14-13(15,16)9-3-1-2-8(6-9)4-5-24(21,22)18-11-10(12(19)20)17-7-23-11/h1-3,6-7,18H,4-5H2,(H,19,20)
InChIKeyXKLRXEHUZWIOIV-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.84
Rot. Bonds6

About 5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid

5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 86566879) has the molecular formula C13H11F3N2O4S2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID86566879
Molecular FormulaC13H11F3N2O4S2
Molecular Weight380.37 g/mol
Exact Mass380.01
IUPAC Name5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NS(=O)(=O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O4S2/c14-13(15,16)9-3-1-2-8(6-9)4-5-24(21,22)18-11-10(12(19)20)17-7-23-11/h1-3,6-7,18H,4-5H2,(H,19,20)
InChIKeyXKLRXEHUZWIOIV-UHFFFAOYSA-N
XLogP2.84
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid (CID 86566879) is 5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1NS(=O)(=O)CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XKLRXEHUZWIOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4S2/c14-13(15,16)9-3-1-2-8(6-9)4-5-24(21,22)18-11-10(12(19)20)17-7-23-11/h1-3,6-7,18H,4-5H2,(H,19,20).
What are the key properties of 5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid?
5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 380.37 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(trifluoromethyl)phenyl]ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 86566879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).