N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine

C14H14N4S — CID 37105021

IUPACN'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine
SMILESc1ccc(NCCNc2nc3ccccc3s2)nc1
InChIInChI=1S/C14H14N4S/c1-2-6-12-11(5-1)18-14(19-12)17-10-9-16-13-7-3-4-8-15-13/h1-8H,9-10H2,(H,15,16)(H,17,18)
InChIKeyGZMWKGCFAHVHMZ-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.22
Rot. Bonds5

About N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine

N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine (PubChem CID 37105021) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine
PubChem CID37105021
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC NameN'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine
SMILESc1ccc(NCCNc2nc3ccccc3s2)nc1
InChIInChI=1S/C14H14N4S/c1-2-6-12-11(5-1)18-14(19-12)17-10-9-16-13-7-3-4-8-15-13/h1-8H,9-10H2,(H,15,16)(H,17,18)
InChIKeyGZMWKGCFAHVHMZ-UHFFFAOYSA-N
XLogP3.22
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine
CID 47370704
N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 42281689
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
1-(1,3-benzothiazol-2-yl)-3-pyridin-2-ylurea
CID 110491805
3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251
N-pyridin-2-yl-N'-quinoxalin-2-ylethane-1,2-diamine
CID 33372985
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-(2-phenylsulfanylethyl)-1,3-benzothiazol-2-amine
CID 60667157
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]pyrazine-2-carboxamide
CID 47027909
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 47446323

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine?
The IUPAC name of N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine (CID 37105021) is N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine?
The canonical SMILES for N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine is c1ccc(NCCNc2nc3ccccc3s2)nc1.
What is the InChIKey of N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine?
The InChIKey is GZMWKGCFAHVHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-2-6-12-11(5-1)18-14(19-12)17-10-9-16-13-7-3-4-8-15-13/h1-8H,9-10H2,(H,15,16)(H,17,18).
What are the key properties of N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine?
N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine has a molecular weight of 270.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 37105021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).