2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene

C12H14N2O4S — CID 159958847

IUPAC2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene
SMILESC=C.CC(=O)Nc1nc2c(s1)C(=O)C(C(=O)O)CC2
InChIInChI=1S/C10H10N2O4S.C2H4/c1-4(13)11-10-12-6-3-2-5(9(15)16)7(14)8(6)17-10;1-2/h5H,2-3H2,1H3,(H,15,16)(H,11,12,13);1-2H2
InChIKeyODBFQVSTTBWSOG-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.73
Rot. Bonds2

About 2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene

2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene (PubChem CID 159958847) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene.

Molecular Properties

Compound Name2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene
PubChem CID159958847
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene
SMILESC=C.CC(=O)Nc1nc2c(s1)C(=O)C(C(=O)O)CC2
InChIInChI=1S/C10H10N2O4S.C2H4/c1-4(13)11-10-12-6-3-2-5(9(15)16)7(14)8(6)17-10;1-2/h5H,2-3H2,1H3,(H,15,16)(H,11,12,13);1-2H2
InChIKeyODBFQVSTTBWSOG-UHFFFAOYSA-N
XLogP1.73
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647141
N-[7-oxo-6-(quinoline-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123335760
N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123837792
N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647166
O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 91519296
S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen
CID 143553754
N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide
CID 123746108
N-[(6R)-6-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 132510072
N-[(6Z)-6-(hydroxymethylidene)-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]acetamide
CID 45140772
N-[(5S)-5-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 40512923
N-[(7S)-7-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 166874093
S-ethyl N-[7-oxo-6-(pyridine-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 59255904

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene?
The IUPAC name of 2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene (CID 159958847) is 2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene.
What is the SMILES notation for 2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene?
The canonical SMILES for 2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene is C=C.CC(=O)Nc1nc2c(s1)C(=O)C(C(=O)O)CC2.
What is the InChIKey of 2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene?
The InChIKey is ODBFQVSTTBWSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S.C2H4/c1-4(13)11-10-12-6-3-2-5(9(15)16)7(14)8(6)17-10;1-2/h5H,2-3H2,1H3,(H,15,16)(H,11,12,13);1-2H2.
What are the key properties of 2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene?
2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene has a molecular weight of 282.32 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene is sourced from PubChem (CID 159958847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).