1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one

C10H8N2O2S — CID 135463874

IUPAC1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
SMILESCC(=O)C(=NO)c1nc2ccccc2s1
InChIInChI=1S/C10H8N2O2S/c1-6(13)9(12-14)10-11-7-4-2-3-5-8(7)15-10/h2-5,14H,1H3
InChIKeyIJMBKLLMBXLBLX-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.06
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one

1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one (PubChem CID 135463874) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
PubChem CID135463874
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
SMILESCC(=O)C(=NO)c1nc2ccccc2s1
InChIInChI=1S/C10H8N2O2S/c1-6(13)9(12-14)10-11-7-4-2-3-5-8(7)15-10/h2-5,14H,1H3
InChIKeyIJMBKLLMBXLBLX-UHFFFAOYSA-N
XLogP2.06
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride
CID 137226109
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
1,3-benzothiazole-2-carbonyl(methanidyl)azanium
CID 59280493
N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 22097901
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
N-[4-(1,3-benzothiazole-2-carbonyl)phenyl]acetamide
CID 22887490
[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate
CID 22373846
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one (CID 135463874) is 1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one is CC(=O)C(=NO)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one?
The InChIKey is IJMBKLLMBXLBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c1-6(13)9(12-14)10-11-7-4-2-3-5-8(7)15-10/h2-5,14H,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one?
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one has a molecular weight of 220.25 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one is sourced from PubChem (CID 135463874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).