N-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine

C13H12N4S — CID 147361087

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine
SMILESC/C(=N\Cc1nc2ccccc2s1)c1ncc[nH]1
InChIInChI=1S/C13H12N4S/c1-9(13-14-6-7-15-13)16-8-12-17-10-4-2-3-5-11(10)18-12/h2-7H,8H2,1H3,(H,14,15)/b16-9+
InChIKeyDHGYBEOPNBJDES-CXUHLZMHSA-N
MW256.33 g/mol
LogP3.03
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine

N-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine (PubChem CID 147361087) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine
PubChem CID147361087
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine
SMILESC/C(=N\Cc1nc2ccccc2s1)c1ncc[nH]1
InChIInChI=1S/C13H12N4S/c1-9(13-14-6-7-15-13)16-8-12-17-10-4-2-3-5-11(10)18-12/h2-7H,8H2,1H3,(H,14,15)/b16-9+
InChIKeyDHGYBEOPNBJDES-CXUHLZMHSA-N
XLogP3.03
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol
CID 157290687
2-(azidomethyl)-1,3-benzothiazole
CID 61372937
2-(1,3-benzothiazol-2-yl)-N'-hydroxyethanimidamide
CID 2807743
N'-acetyl-2-(1,3-benzothiazol-2-yl)acetohydrazide
CID 10634351
2-ethyl-1,3-benzothiazole
CID 123878265
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 70295209
2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111037815
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
lithium 2-propyl-1,3-benzothiazole
CID 134890790
(2Z)-3-(1,3-benzothiazol-2-yl)-2-hydroxyiminopropanoic acid
CID 134112094
2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 115659415

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine (CID 147361087) is N-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine is C/C(=N\Cc1nc2ccccc2s1)c1ncc[nH]1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine?
The InChIKey is DHGYBEOPNBJDES-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H12N4S/c1-9(13-14-6-7-15-13)16-8-12-17-10-4-2-3-5-11(10)18-12/h2-7H,8H2,1H3,(H,14,15)/b16-9+.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine?
N-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine has a molecular weight of 256.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-(1H-imidazol-2-yl)ethanimine is sourced from PubChem (CID 147361087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).