2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide

C15H19N3O3S2 — CID 87551295

IUPAC2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide
SMILESCO/N=C/C(C)(C)NC(=O)C(Oc1ccc2ncsc2c1)SC
InChIInChI=1S/C15H19N3O3S2/c1-15(2,8-17-20-3)18-13(19)14(22-4)21-10-5-6-11-12(7-10)23-9-16-11/h5-9,14H,1-4H3,(H,18,19)/b17-8+
InChIKeyZTOJTXCVFOEIKJ-CAOOACKPSA-N
MW353.47 g/mol
LogP2.89
Rot. Bonds7

About 2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide

2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide (PubChem CID 87551295) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide
PubChem CID87551295
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC Name2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide
SMILESCO/N=C/C(C)(C)NC(=O)C(Oc1ccc2ncsc2c1)SC
InChIInChI=1S/C15H19N3O3S2/c1-15(2,8-17-20-3)18-13(19)14(22-4)21-10-5-6-11-12(7-10)23-9-16-11/h5-9,14H,1-4H3,(H,18,19)/b17-8+
InChIKeyZTOJTXCVFOEIKJ-CAOOACKPSA-N
XLogP2.89
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
The IUPAC name of 2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide (CID 87551295) is 2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
The canonical SMILES for 2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide is CO/N=C/C(C)(C)NC(=O)C(Oc1ccc2ncsc2c1)SC.
What is the InChIKey of 2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
The InChIKey is ZTOJTXCVFOEIKJ-CAOOACKPSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c1-15(2,8-17-20-3)18-13(19)14(22-4)21-10-5-6-11-12(7-10)23-9-16-11/h5-9,14H,1-4H3,(H,18,19)/b17-8+.
What are the key properties of 2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide?
2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide has a molecular weight of 353.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 87551295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).