N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide

C13H14N2O3S — CID 3630759

IUPACN-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide
SMILESCCOc1ccc2sc(NC(=O)CC(C)=O)nc2c1
InChIInChI=1S/C13H14N2O3S/c1-3-18-9-4-5-11-10(7-9)14-13(19-11)15-12(17)6-8(2)16/h4-5,7H,3,6H2,1-2H3,(H,14,15,17)
InChIKeyBEGCNWUGXTUWIY-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.61
Rot. Bonds5

About N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide

N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide (PubChem CID 3630759) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide
PubChem CID3630759
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameN-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide
SMILESCCOc1ccc2sc(NC(=O)CC(C)=O)nc2c1
InChIInChI=1S/C13H14N2O3S/c1-3-18-9-4-5-11-10(7-9)14-13(19-11)15-12(17)6-8(2)16/h4-5,7H,3,6H2,1-2H3,(H,14,15,17)
InChIKeyBEGCNWUGXTUWIY-UHFFFAOYSA-N
XLogP2.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
2-(3,5-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18854078
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
(1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124857506
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 7926150
2-(2,6-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 1020058
2-(3-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 16551900
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19210139
1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-ethoxy-1,3-benzothiazol-2-yl)urea
CID 124772654

Frequently Asked Questions

What is the IUPAC name of N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide?
The IUPAC name of N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide (CID 3630759) is N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide.
What is the SMILES notation for N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide?
The canonical SMILES for N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide is CCOc1ccc2sc(NC(=O)CC(C)=O)nc2c1.
What is the InChIKey of N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide?
The InChIKey is BEGCNWUGXTUWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-18-9-4-5-11-10(7-9)14-13(19-11)15-12(17)6-8(2)16/h4-5,7H,3,6H2,1-2H3,(H,14,15,17).
What are the key properties of N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide?
N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide has a molecular weight of 278.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethoxy-1,3-benzothiazol-2-yl)-3-oxobutanamide is sourced from PubChem (CID 3630759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).