2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid

C16H12F3NO4S — CID 25011196

IUPAC2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C16H12F3NO4S/c17-16(18,19)10-6-7-14-12(8-10)13(9-15(21)22)20(25(14,23)24)11-4-2-1-3-5-11/h1-8,13H,9H2,(H,21,22)/t13-/m0/s1
InChIKeyLKAMOHWHYJFIKX-ZDUSSCGKSA-N
MW371.34 g/mol
LogP3.43
Rot. Bonds3

About 2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid

2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 25011196) has the molecular formula C16H12F3NO4S and a molecular weight of 371.34 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID25011196
Molecular FormulaC16H12F3NO4S
Molecular Weight371.34 g/mol
Exact Mass371.04
IUPAC Name2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C16H12F3NO4S/c17-16(18,19)10-6-7-14-12(8-10)13(9-15(21)22)20(25(14,23)24)11-4-2-1-3-5-11/h1-8,13H,9H2,(H,21,22)/t13-/m0/s1
InChIKeyLKAMOHWHYJFIKX-ZDUSSCGKSA-N
XLogP3.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid (CID 25011196) is 2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid is O=C(O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1c1ccccc1.
What is the InChIKey of 2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is LKAMOHWHYJFIKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H12F3NO4S/c17-16(18,19)10-6-7-14-12(8-10)13(9-15(21)22)20(25(14,23)24)11-4-2-1-3-5-11/h1-8,13H,9H2,(H,21,22)/t13-/m0/s1.
What are the key properties of 2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 371.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxo-2-phenyl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 25011196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).