N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine

C19H20N2S — CID 131666678

IUPACN-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine
SMILESCCN1C(=C/C(C)=N/Cc2ccccc2)Sc2ccccc21
InChIInChI=1S/C19H20N2S/c1-3-21-17-11-7-8-12-18(17)22-19(21)13-15(2)20-14-16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3/b19-13?,20-15+
InChIKeyBKIFMBDBBCZGIW-OKJQZLRDSA-N
MW308.45 g/mol
LogP5.12
Rot. Bonds4

About N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine

N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine (PubChem CID 131666678) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine.

Molecular Properties

Compound NameN-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine
PubChem CID131666678
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC NameN-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine
SMILESCCN1C(=C/C(C)=N/Cc2ccccc2)Sc2ccccc21
InChIInChI=1S/C19H20N2S/c1-3-21-17-11-7-8-12-18(17)22-19(21)13-15(2)20-14-16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3/b19-13?,20-15+
InChIKeyBKIFMBDBBCZGIW-OKJQZLRDSA-N
XLogP5.12
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide
CID 703550
(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 10039378
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58081977
(2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone
CID 69167039
2-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-2H-1,3-benzothiazol-3-yl]ethanol;hydrobromide
CID 170845963
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole
CID 58708551
(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone
CID 70375342
3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole
CID 76835307
5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentan-1-amine
CID 57017652
3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 75984175
1-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylpropan-2-one
CID 54284151
2-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol bromide
CID 53424074

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine?
The IUPAC name of N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine (CID 131666678) is N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine.
What is the SMILES notation for N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine?
The canonical SMILES for N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine is CCN1C(=C/C(C)=N/Cc2ccccc2)Sc2ccccc21.
What is the InChIKey of N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine?
The InChIKey is BKIFMBDBBCZGIW-OKJQZLRDSA-N. The full InChI is InChI=1S/C19H20N2S/c1-3-21-17-11-7-8-12-18(17)22-19(21)13-15(2)20-14-16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3/b19-13?,20-15+.
What are the key properties of N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine?
N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine has a molecular weight of 308.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine is sourced from PubChem (CID 131666678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).