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

C12H9F3N2O4S2 — CID 86567419

IUPAC5-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NS(=O)(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O4S2/c13-12(14,15)8-4-2-1-3-7(8)5-23(20,21)17-10-9(11(18)19)16-6-22-10/h1-4,6,17H,5H2,(H,18,19)
InChIKeyYSOCVWOESNEOHL-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.80
Rot. Bonds5

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

5-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 86567419) has the molecular formula C12H9F3N2O4S2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 5-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID86567419
Molecular FormulaC12H9F3N2O4S2
Molecular Weight366.34 g/mol
Exact Mass366.00
IUPAC Name5-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NS(=O)(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O4S2/c13-12(14,15)8-4-2-1-3-7(8)5-23(20,21)17-10-9(11(18)19)16-6-22-10/h1-4,6,17H,5H2,(H,18,19)
InChIKeyYSOCVWOESNEOHL-UHFFFAOYSA-N
XLogP2.80
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1,3-thiazole-4-carboxylic acid (CID 86567419) is 5-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1NS(=O)(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 5-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YSOCVWOESNEOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4S2/c13-12(14,15)8-4-2-1-3-7(8)5-23(20,21)17-10-9(11(18)19)16-6-22-10/h1-4,6,17H,5H2,(H,18,19).
What are the key properties of 5-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1,3-thiazole-4-carboxylic acid?
5-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 366.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 86567419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).