5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid

C10H5F3N2O3S — CID 167720057

IUPAC5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid
SMILESO=C(O)c1nc2cc(NC(=O)C(F)(F)F)ccc2s1
InChIInChI=1S/C10H5F3N2O3S/c11-10(12,13)9(18)14-4-1-2-6-5(3-4)15-7(19-6)8(16)17/h1-3H,(H,14,18)(H,16,17)
InChIKeyATDDERDKFJJIHH-UHFFFAOYSA-N
MW290.22 g/mol
LogP2.50
Rot. Bonds2

About 5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid

5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid (PubChem CID 167720057) has the molecular formula C10H5F3N2O3S and a molecular weight of 290.22 g/mol. Its IUPAC name is 5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid
PubChem CID167720057
Molecular FormulaC10H5F3N2O3S
Molecular Weight290.22 g/mol
Exact Mass290.00
IUPAC Name5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid
SMILESO=C(O)c1nc2cc(NC(=O)C(F)(F)F)ccc2s1
InChIInChI=1S/C10H5F3N2O3S/c11-10(12,13)9(18)14-4-1-2-6-5(3-4)15-7(19-6)8(16)17/h1-3H,(H,14,18)(H,16,17)
InChIKeyATDDERDKFJJIHH-UHFFFAOYSA-N
XLogP2.50
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid?
The IUPAC name of 5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid (CID 167720057) is 5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid.
What is the SMILES notation for 5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid?
The canonical SMILES for 5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid is O=C(O)c1nc2cc(NC(=O)C(F)(F)F)ccc2s1.
What is the InChIKey of 5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid?
The InChIKey is ATDDERDKFJJIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O3S/c11-10(12,13)9(18)14-4-1-2-6-5(3-4)15-7(19-6)8(16)17/h1-3H,(H,14,18)(H,16,17).
What are the key properties of 5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid?
5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid has a molecular weight of 290.22 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid is sourced from PubChem (CID 167720057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).