N-(1,3-benzothiazol-2-yl)-3-oxobutanamide

C11H10N2O2S — CID 20820

IUPACN-(1,3-benzothiazol-2-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C11H10N2O2S/c1-7(14)6-10(15)13-11-12-8-4-2-3-5-9(8)16-11/h2-5H,6H2,1H3,(H,12,13,15)
InChIKeyKRVAVIMTIIEASB-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.21
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-3-oxobutanamide

N-(1,3-benzothiazol-2-yl)-3-oxobutanamide (PubChem CID 20820) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-oxobutanamide
PubChem CID20820
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C11H10N2O2S/c1-7(14)6-10(15)13-11-12-8-4-2-3-5-9(8)16-11/h2-5H,6H2,1H3,(H,12,13,15)
InChIKeyKRVAVIMTIIEASB-UHFFFAOYSA-N
XLogP2.21
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-oxobutanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-oxobutanamide (CID 20820) is N-(1,3-benzothiazol-2-yl)-3-oxobutanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-oxobutanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-oxobutanamide is CC(=O)CC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-oxobutanamide?
The InChIKey is KRVAVIMTIIEASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-7(14)6-10(15)13-11-12-8-4-2-3-5-9(8)16-11/h2-5H,6H2,1H3,(H,12,13,15).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-oxobutanamide?
N-(1,3-benzothiazol-2-yl)-3-oxobutanamide has a molecular weight of 234.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-oxobutanamide is sourced from PubChem (CID 20820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).