5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid

C12H6F6N2O4S2 — CID 86567418

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H6F6N2O4S2/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)26(23,24)20-9-8(10(21)22)19-4-25-9/h1-4,20H,(H,21,22)
InChIKeyNVEBBZZUXZMHNV-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.68
Rot. Bonds4

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

5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 86567418) has the molecular formula C12H6F6N2O4S2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID86567418
Molecular FormulaC12H6F6N2O4S2
Molecular Weight420.31 g/mol
Exact Mass419.97
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H6F6N2O4S2/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)26(23,24)20-9-8(10(21)22)19-4-25-9/h1-4,20H,(H,21,22)
InChIKeyNVEBBZZUXZMHNV-UHFFFAOYSA-N
XLogP3.68
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (CID 86567418) is 5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NVEBBZZUXZMHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2O4S2/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)26(23,24)20-9-8(10(21)22)19-4-25-9/h1-4,20H,(H,21,22).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 420.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 86567418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).