acetyl 3-(1,3-benzothiazol-5-yl)propanoate

C12H11NO3S — CID 76848466

IUPACacetyl 3-(1,3-benzothiazol-5-yl)propanoate
SMILESCC(=O)OC(=O)CCc1ccc2scnc2c1
InChIInChI=1S/C12H11NO3S/c1-8(14)16-12(15)5-3-9-2-4-11-10(6-9)13-7-17-11/h2,4,6-7H,3,5H2,1H3
InChIKeyPNGUUMVSDFJZGV-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.32
Rot. Bonds3

About acetyl 3-(1,3-benzothiazol-5-yl)propanoate

acetyl 3-(1,3-benzothiazol-5-yl)propanoate (PubChem CID 76848466) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is acetyl 3-(1,3-benzothiazol-5-yl)propanoate.

Molecular Properties

Compound Nameacetyl 3-(1,3-benzothiazol-5-yl)propanoate
PubChem CID76848466
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Nameacetyl 3-(1,3-benzothiazol-5-yl)propanoate
SMILESCC(=O)OC(=O)CCc1ccc2scnc2c1
InChIInChI=1S/C12H11NO3S/c1-8(14)16-12(15)5-3-9-2-4-11-10(6-9)13-7-17-11/h2,4,6-7H,3,5H2,1H3
InChIKeyPNGUUMVSDFJZGV-UHFFFAOYSA-N
XLogP2.32
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1,3-benzothiazol-5-yl)propanoate
CID 139991151
3-(1,3-benzothiazol-5-yl)propanoic acid
CID 57294520
5-(3-methylbutyl)-1,3-benzothiazole
CID 58439655
acetyl 3-(4-chlorophenyl)propanoate
CID 174360219
(5-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-6-yl)propanoate
CID 166360199
1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid
CID 167496380
N-(1,3-benzothiazol-5-yl)-3-phenylpropanamide
CID 18585528
2-(1,3-benzothiazol-5-yl)acetonitrile
CID 82490527
4-(1,3-benzothiazol-5-yl)-1-(4-bromophenyl)butane-2-sulfonic acid
CID 91382681
2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145094
2-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile
CID 167561437
2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid
CID 18613621

Frequently Asked Questions

What is the IUPAC name of acetyl 3-(1,3-benzothiazol-5-yl)propanoate?
The IUPAC name of acetyl 3-(1,3-benzothiazol-5-yl)propanoate (CID 76848466) is acetyl 3-(1,3-benzothiazol-5-yl)propanoate.
What is the SMILES notation for acetyl 3-(1,3-benzothiazol-5-yl)propanoate?
The canonical SMILES for acetyl 3-(1,3-benzothiazol-5-yl)propanoate is CC(=O)OC(=O)CCc1ccc2scnc2c1.
What is the InChIKey of acetyl 3-(1,3-benzothiazol-5-yl)propanoate?
The InChIKey is PNGUUMVSDFJZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-8(14)16-12(15)5-3-9-2-4-11-10(6-9)13-7-17-11/h2,4,6-7H,3,5H2,1H3.
What are the key properties of acetyl 3-(1,3-benzothiazol-5-yl)propanoate?
acetyl 3-(1,3-benzothiazol-5-yl)propanoate has a molecular weight of 249.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-(1,3-benzothiazol-5-yl)propanoate is sourced from PubChem (CID 76848466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).