N-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine

C12H11N3S — CID 123205431

IUPACN-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine
SMILESC1=NCC/C(=N\c2ccc3scnc3c2)C1
InChIInChI=1S/C12H11N3S/c1-2-12-11(14-8-16-12)7-10(1)15-9-3-5-13-6-4-9/h1-2,5,7-8H,3-4,6H2/b15-9-
InChIKeyPDBBWUZCIWQFSB-DHDCSXOGSA-N
MW229.31 g/mol
LogP3.23
Rot. Bonds1

About N-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine

N-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine (PubChem CID 123205431) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine
PubChem CID123205431
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC NameN-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine
SMILESC1=NCC/C(=N\c2ccc3scnc3c2)C1
InChIInChI=1S/C12H11N3S/c1-2-12-11(14-8-16-12)7-10(1)15-9-3-5-13-6-4-9/h1-2,5,7-8H,3-4,6H2/b15-9-
InChIKeyPDBBWUZCIWQFSB-DHDCSXOGSA-N
XLogP3.23
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-5-yldiazenyl)-N,N-dimethylaniline
CID 29081
N-(4,5-dihydropyrimidin-6-yl)-1,3-benzothiazol-5-amine
CID 123852220
1,3-benzothiazol-5-ol
CID 3596506
1,3-benzothiazole-5-thiol
CID 14944486
azane;5-methyl-1,3-benzothiazole
CID 174920703
1-(1,3-benzothiazol-5-yl)ethanol
CID 45077207
1-(1,3-benzothiazol-5-yl)cyclopropan-1-ol
CID 117282461
N,N-dimethyl-1,3-benzothiazol-5-amine
CID 22609017
1,3-benzothiazole-5-carbonitrile
CID 10702104
5-(difluoromethyl)-1,3-benzothiazole
CID 84660003
ethane;5-propan-2-yl-1,3-benzothiazole
CID 144711218
5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole
CID 19090345

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine (CID 123205431) is N-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine is C1=NCC/C(=N\c2ccc3scnc3c2)C1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine?
The InChIKey is PDBBWUZCIWQFSB-DHDCSXOGSA-N. The full InChI is InChI=1S/C12H11N3S/c1-2-12-11(14-8-16-12)7-10(1)15-9-3-5-13-6-4-9/h1-2,5,7-8H,3-4,6H2/b15-9-.
What are the key properties of N-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine?
N-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine has a molecular weight of 229.31 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-pyridin-4-imine is sourced from PubChem (CID 123205431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).