3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid

C13H15NO5S — CID 4125020

IUPAC3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1CCS(=O)(=O)C1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15NO5S/c15-12(6-9-4-5-20(18,19)8-9)14-11-3-1-2-10(7-11)13(16)17/h1-3,7,9H,4-6,8H2,(H,14,15)(H,16,17)
InChIKeyOXBGAJWSWBFRQG-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.15
Rot. Bonds4

About 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid

3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid (PubChem CID 4125020) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
PubChem CID4125020
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1CCS(=O)(=O)C1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15NO5S/c15-12(6-9-4-5-20(18,19)8-9)14-11-3-1-2-10(7-11)13(16)17/h1-3,7,9H,4-6,8H2,(H,14,15)(H,16,17)
InChIKeyOXBGAJWSWBFRQG-UHFFFAOYSA-N
XLogP1.15
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
CID 9046010
N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110861049
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9269904
3-[(2-cycloheptylacetyl)amino]benzoic acid
CID 115909872
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid
CID 60749898
N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110862888
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[methyl(propan-2-yl)amino]phenyl]acetamide
CID 95233739
N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222844

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid (CID 4125020) is 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid is O=C(CC1CCS(=O)(=O)C1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid?
The InChIKey is OXBGAJWSWBFRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-12(6-9-4-5-20(18,19)8-9)14-11-3-1-2-10(7-11)13(16)17/h1-3,7,9H,4-6,8H2,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid?
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 4125020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).