2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid

C15H11NO3S — CID 53214357

IUPAC2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)n1sc2ccccc2c1=O
InChIInChI=1S/C15H11NO3S/c17-14-11-8-4-5-9-12(11)20-16(14)13(15(18)19)10-6-2-1-3-7-10/h1-9,13H,(H,18,19)
InChIKeyRLULBIWQZOAADG-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.74
Rot. Bonds3

About 2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid

2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid (PubChem CID 53214357) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid
PubChem CID53214357
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)n1sc2ccccc2c1=O
InChIInChI=1S/C15H11NO3S/c17-14-11-8-4-5-9-12(11)20-16(14)13(15(18)19)10-6-2-1-3-7-10/h1-9,13H,(H,18,19)
InChIKeyRLULBIWQZOAADG-UHFFFAOYSA-N
XLogP2.74
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid
CID 51342245
(2S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid
CID 39732832
2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one
CID 104549044
2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid
CID 81435653
methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate
CID 101172135
4-methyl-2-[(3-oxo-1,2-benzothiazol-2-yl)methyl]pentanoic acid
CID 81435443
2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one
CID 559784
2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one
CID 138578978
5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
CID 81434645
2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
CID 58466360
2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one
CID 640882
N-(4-methylcyclohexyl)-2-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 22514992

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid?
The IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid (CID 53214357) is 2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid.
What is the SMILES notation for 2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid?
The canonical SMILES for 2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid is O=C(O)C(c1ccccc1)n1sc2ccccc2c1=O.
What is the InChIKey of 2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid?
The InChIKey is RLULBIWQZOAADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c17-14-11-8-4-5-9-12(11)20-16(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-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid?
2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid has a molecular weight of 285.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid is sourced from PubChem (CID 53214357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).