N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide

C19H21N3O2S — CID 142713495

IUPACN-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
SMILESCCC(CON)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21
InChIInChI=1S/C19H21N3O2S/c1-3-15(12-24-20)22-16-6-4-5-7-17(16)25-19(22)21-18(23)14-10-8-13(2)9-11-14/h4-11,15H,3,12,20H2,1-2H3/b21-19-
InChIKeyFHTQNWVYOIRTJG-VZCXRCSSSA-N
MW355.46 g/mol
LogP3.59
Rot. Bonds5

About N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide

N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide (PubChem CID 142713495) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
PubChem CID142713495
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
SMILESCCC(CON)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21
InChIInChI=1S/C19H21N3O2S/c1-3-15(12-24-20)22-16-6-4-5-7-17(16)25-19(22)21-18(23)14-10-8-13(2)9-11-14/h4-11,15H,3,12,20H2,1-2H3/b21-19-
InChIKeyFHTQNWVYOIRTJG-VZCXRCSSSA-N
XLogP3.59
TPSA69.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-fluoro-2-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 142713397
ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713472
[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate
CID 142713499
4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713306
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid
CID 142713325
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
CID 142713463
4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713381
ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 142713346
methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461417

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide?
The IUPAC name of N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide (CID 142713495) is N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide.
What is the SMILES notation for N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide?
The canonical SMILES for N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide is CCC(CON)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21.
What is the InChIKey of N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide?
The InChIKey is FHTQNWVYOIRTJG-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-15(12-24-20)22-16-6-4-5-7-17(16)25-19(22)21-18(23)14-10-8-13(2)9-11-14/h4-11,15H,3,12,20H2,1-2H3/b21-19-.
What are the key properties of N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide?
N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide has a molecular weight of 355.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide is sourced from PubChem (CID 142713495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).