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

C12H10F3N3O4S2 — CID 86567628

IUPAC5-[[3-(trifluoromethyl)phenyl]methylsulfamoylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NS(=O)(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O4S2/c13-12(14,15)8-3-1-2-7(4-8)5-17-24(21,22)18-10-9(11(19)20)16-6-23-10/h1-4,6,17-18H,5H2,(H,19,20)
InChIKeyBPURNULTFVSGOB-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.31
Rot. Bonds6

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

5-[[3-(trifluoromethyl)phenyl]methylsulfamoylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 86567628) has the molecular formula C12H10F3N3O4S2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]methylsulfamoylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]methylsulfamoylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID86567628
Molecular FormulaC12H10F3N3O4S2
Molecular Weight381.36 g/mol
Exact Mass381.01
IUPAC Name5-[[3-(trifluoromethyl)phenyl]methylsulfamoylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NS(=O)(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O4S2/c13-12(14,15)8-3-1-2-7(4-8)5-17-24(21,22)18-10-9(11(19)20)16-6-23-10/h1-4,6,17-18H,5H2,(H,19,20)
InChIKeyBPURNULTFVSGOB-UHFFFAOYSA-N
XLogP2.31
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methylsulfamoylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methylsulfamoylamino]-1,3-thiazole-4-carboxylic acid (CID 86567628) is 5-[[3-(trifluoromethyl)phenyl]methylsulfamoylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]methylsulfamoylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]methylsulfamoylamino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1NS(=O)(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]methylsulfamoylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BPURNULTFVSGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4S2/c13-12(14,15)8-3-1-2-7(4-8)5-17-24(21,22)18-10-9(11(19)20)16-6-23-10/h1-4,6,17-18H,5H2,(H,19,20).
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]methylsulfamoylamino]-1,3-thiazole-4-carboxylic acid?
5-[[3-(trifluoromethyl)phenyl]methylsulfamoylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 381.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]methylsulfamoylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 86567628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).