2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid

C16H15NO4S — CID 16746535

IUPAC2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid
SMILESO=C(O)CC1c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C16H15NO4S/c18-16(19)10-14-13-8-4-5-9-15(13)22(20,21)17(14)11-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,18,19)
InChIKeyOCDFMWZRDKFYCI-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.41
Rot. Bonds4

About 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid

2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid (PubChem CID 16746535) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid
PubChem CID16746535
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid
SMILESO=C(O)CC1c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C16H15NO4S/c18-16(19)10-14-13-8-4-5-9-15(13)22(20,21)17(14)11-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,18,19)
InChIKeyOCDFMWZRDKFYCI-UHFFFAOYSA-N
XLogP2.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(Benzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 2793644
2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)ethanol
CID 16746534
ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747443
2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747532
methyl 2-[(3S)-2-(1-benzylpiperidin-4-yl)-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747540
ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747542
ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate
CID 24747543
2-[(3S)-2-octyl-1,1-dioxo-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747569
methyl (E)-3-[2-[[(3S)-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]phenyl]prop-2-enoate
CID 42628467
ethyl 2-[(3S)-2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747379
2-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747380
2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
CID 24747384

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid?
The IUPAC name of 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid (CID 16746535) is 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid.
What is the SMILES notation for 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid?
The canonical SMILES for 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid is O=C(O)CC1c2ccccc2S(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid?
The InChIKey is OCDFMWZRDKFYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c18-16(19)10-14-13-8-4-5-9-15(13)22(20,21)17(14)11-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,18,19).
What are the key properties of 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid?
2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid has a molecular weight of 317.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetic acid is sourced from PubChem (CID 16746535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).