2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid

C15H11NO5S — CID 10663280

IUPAC2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H11NO5S/c17-14-11-8-4-5-9-12(11)22(20,21)16(14)13(15(18)19)10-6-2-1-3-7-10/h1-9,13H,(H,18,19)
InChIKeyAVTPROKRMRVOGR-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.66
Rot. Bonds3

About 2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid

2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid (PubChem CID 10663280) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid
PubChem CID10663280
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H11NO5S/c17-14-11-8-4-5-9-12(11)22(20,21)16(14)13(15(18)19)10-6-2-1-3-7-10/h1-9,13H,(H,18,19)
InChIKeyAVTPROKRMRVOGR-UHFFFAOYSA-N
XLogP1.66
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one
CID 70579796
2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 176900604
N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803796
N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 42901133
2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 569566
(2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid
CID 91691043
(2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423165
methyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate
CID 54113365
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
CID 6948636
N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 8708927
N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60511192
diethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 134999081

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid?
The IUPAC name of 2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid (CID 10663280) is 2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid.
What is the SMILES notation for 2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid?
The canonical SMILES for 2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid is O=C(O)C(c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid?
The InChIKey is AVTPROKRMRVOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c17-14-11-8-4-5-9-12(11)22(20,21)16(14)13(15(18)19)10-6-2-1-3-7-10/h1-9,13H,(H,18,19).
What are the key properties of 2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid?
2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid has a molecular weight of 317.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid is sourced from PubChem (CID 10663280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).