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

C12H11NO3S2 — CID 2898014

IUPAC3-acetylsulfanyl-3-(1,3-benzothiazol-2-yl)propanoic acid
SMILESCC(=O)SC(CC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C12H11NO3S2/c1-7(14)17-10(6-11(15)16)12-13-8-4-2-3-5-9(8)18-12/h2-5,10H,6H2,1H3,(H,15,16)
InChIKeyJWWLKAGPOHICPO-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.09
Rot. Bonds4

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

3-acetylsulfanyl-3-(1,3-benzothiazol-2-yl)propanoic acid (PubChem CID 2898014) has the molecular formula C12H11NO3S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-acetylsulfanyl-3-(1,3-benzothiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-acetylsulfanyl-3-(1,3-benzothiazol-2-yl)propanoic acid
PubChem CID2898014
Molecular FormulaC12H11NO3S2
Molecular Weight281.36 g/mol
Exact Mass281.02
IUPAC Name3-acetylsulfanyl-3-(1,3-benzothiazol-2-yl)propanoic acid
SMILESCC(=O)SC(CC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C12H11NO3S2/c1-7(14)17-10(6-11(15)16)12-13-8-4-2-3-5-9(8)18-12/h2-5,10H,6H2,1H3,(H,15,16)
InChIKeyJWWLKAGPOHICPO-UHFFFAOYSA-N
XLogP3.09
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetylsulfanyl-3-(1,3-benzothiazol-2-yl)propanoic acid?
The IUPAC name of 3-acetylsulfanyl-3-(1,3-benzothiazol-2-yl)propanoic acid (CID 2898014) is 3-acetylsulfanyl-3-(1,3-benzothiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-acetylsulfanyl-3-(1,3-benzothiazol-2-yl)propanoic acid?
The canonical SMILES for 3-acetylsulfanyl-3-(1,3-benzothiazol-2-yl)propanoic acid is CC(=O)SC(CC(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 3-acetylsulfanyl-3-(1,3-benzothiazol-2-yl)propanoic acid?
The InChIKey is JWWLKAGPOHICPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S2/c1-7(14)17-10(6-11(15)16)12-13-8-4-2-3-5-9(8)18-12/h2-5,10H,6H2,1H3,(H,15,16).
What are the key properties of 3-acetylsulfanyl-3-(1,3-benzothiazol-2-yl)propanoic acid?
3-acetylsulfanyl-3-(1,3-benzothiazol-2-yl)propanoic acid has a molecular weight of 281.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylsulfanyl-3-(1,3-benzothiazol-2-yl)propanoic acid is sourced from PubChem (CID 2898014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).