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

C10H9NO3S — CID 651861

IUPAC3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid
SMILESO=C(O)CCn1c(=O)sc2ccccc21
InChIInChI=1S/C10H9NO3S/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)
InChIKeyMNJIHLQXWFMJRV-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.54
Rot. Bonds3

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

3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid (PubChem CID 651861) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid
PubChem CID651861
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid
SMILESO=C(O)CCn1c(=O)sc2ccccc21
InChIInChI=1S/C10H9NO3S/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)
InChIKeyMNJIHLQXWFMJRV-UHFFFAOYSA-N
XLogP1.54
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-methylbenzothiazol-2(3H)-ylidene)-4-oxo-2-thioxothiazolidin-3-acetic acid
CID 3037175
3-Acetyl-2-benzothiazolone
CID 689052
(2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CID 704583
(2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CID 351524
Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
CID 648103
Ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 768292
2(3H)-Benzothiazolone, 3-methyl-
CID 76031
3-(3-Oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)propanoic acid
CID 4962659
3-Allyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 2801692
1-(3-Ethyl-3H-benzothiazol-2-ylidene)-butan-2-one
CID 744337
(2-Oxo-benzothiazol-3-yl)-acetic acid methyl ester
CID 648596
3-Benzothiazolinecarboxylic acid, ethyl ester
CID 35528

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid?
The IUPAC name of 3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid (CID 651861) is 3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid is O=C(O)CCn1c(=O)sc2ccccc21.
What is the InChIKey of 3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid?
The InChIKey is MNJIHLQXWFMJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13).
What are the key properties of 3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid?
3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid has a molecular weight of 223.25 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-benzothiazol-3-yl)propanoic acid is sourced from PubChem (CID 651861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).