N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide

C12H12N2O2S — CID 677119

IUPACN-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide
SMILESC=CCn1c(=O)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C12H12N2O2S/c1-3-6-14-10-5-4-9(13-8(2)15)7-11(10)17-12(14)16/h3-5,7H,1,6H2,2H3,(H,13,15)
InChIKeyLPIFCQNRXOOVGL-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.21
Rot. Bonds3

About N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide

N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 677119) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound NameN-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide
PubChem CID677119
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC NameN-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide
SMILESC=CCn1c(=O)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C12H12N2O2S/c1-3-6-14-10-5-4-9(13-8(2)15)7-11(10)17-12(14)16/h3-5,7H,1,6H2,2H3,(H,13,15)
InChIKeyLPIFCQNRXOOVGL-UHFFFAOYSA-N
XLogP2.21
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Acetyl-2-benzothiazolone
CID 689052
6-Amino-3-methyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 10442296
2(3H)-Benzothiazolone, 3-methyl-
CID 76031
(E)-3-Ethyl-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-thioxothiazolidin-4-one
CID 1731464
3-Allyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 2801692
N-[2-(methylthio)phenyl]-3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanamide
CID 3236632
N-[3-(acetylamino)phenyl]-3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanamide
CID 3241581
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 3545464
N-{2-[butyl(methyl)amino]ethyl}-2-[2-oxo-1,3-benzothiazol-3(2H)-yl]acetamide
CID 5307267
3-[2-(4-Ethylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 5309485
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile
CID 5389241
(5Z)-5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 6300280

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide (CID 677119) is N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide is C=CCn1c(=O)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is LPIFCQNRXOOVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-3-6-14-10-5-4-9(13-8(2)15)7-11(10)17-12(14)16/h3-5,7H,1,6H2,2H3,(H,13,15).
What are the key properties of N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide?
N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 248.31 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-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 677119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).