2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C11H8F3NO3S — CID 171374387

IUPAC2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccc(OC(F)(F)F)cc2)=N1
InChIInChI=1S/C11H8F3NO3S/c12-11(13,14)18-7-3-1-6(2-4-7)9-15-8(5-19-9)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyMHBMSQGKFYOWQF-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.53
Rot. Bonds3

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

2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 171374387) has the molecular formula C11H8F3NO3S and a molecular weight of 291.25 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID171374387
Molecular FormulaC11H8F3NO3S
Molecular Weight291.25 g/mol
Exact Mass291.02
IUPAC Name2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccc(OC(F)(F)F)cc2)=N1
InChIInChI=1S/C11H8F3NO3S/c12-11(13,14)18-7-3-1-6(2-4-7)9-15-8(5-19-9)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyMHBMSQGKFYOWQF-UHFFFAOYSA-N
XLogP2.53
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 171374387) is 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)C1CSC(c2ccc(OC(F)(F)F)cc2)=N1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is MHBMSQGKFYOWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3S/c12-11(13,14)18-7-3-1-6(2-4-7)9-15-8(5-19-9)10(16)17/h1-4,8H,5H2,(H,16,17).
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 291.25 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 171374387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).