2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile

C13H9N5S — CID 168542894

IUPAC2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2c(c1)N1CCN=C1S2
InChIInChI=1S/C13H9N5S/c14-6-9(7-15)8-17-10-1-2-12-11(5-10)18-4-3-16-13(18)19-12/h1-2,5,8,17H,3-4H2
InChIKeyVYXGCDHITZQQBE-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.31
Rot. Bonds2

About 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile

2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile (PubChem CID 168542894) has the molecular formula C13H9N5S and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile
PubChem CID168542894
Molecular FormulaC13H9N5S
Molecular Weight267.32 g/mol
Exact Mass267.06
IUPAC Name2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2c(c1)N1CCN=C1S2
InChIInChI=1S/C13H9N5S/c14-6-9(7-15)8-17-10-1-2-12-11(5-10)18-4-3-16-13(18)19-12/h1-2,5,8,17H,3-4H2
InChIKeyVYXGCDHITZQQBE-UHFFFAOYSA-N
XLogP2.31
TPSA75.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dihydroimidazo(2,1-b)benzothiazol-6-amine
CID 658687
1,2-Dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylthiourea
CID 4275892
2,3-dihydro-N-(2,2,2-trifluoroethyl)imidazo[2,1-b]benzothiazol-6-amine
CID 12873978
3,4-dihydro-2H-pyrimido(2,1-b)benzothiazol-7-amine
CID 13338584
3,4-dihydro-N-(2,2,2-trifluoroethyl)-2H-pyrimido[2,1-b]benzothiazol-7-amine
CID 13338630
N-ethyl-2,3-dihydroimidazo[2,1-b]benzothiazol-6-amine
CID 10262876
2,3-dihydro-N-(1-methylethyl)imidazo[2,1-b]benzothiazol-8-amine
CID 12873958
2,3-dihydro-N-(1-methylethyl)imidazo[2,1-b]benzothiazol-6-amine
CID 12873977
N,N-diethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-amine
CID 12873981
N,N-dimethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-amine
CID 12873982
N-(2,3-dihydroimidazo[2,1-b]benzothiazol-8-yl)formamide
CID 12873983
N,N-dimethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-amine
CID 12873984

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile (CID 168542894) is 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc2c(c1)N1CCN=C1S2.
What is the InChIKey of 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile?
The InChIKey is VYXGCDHITZQQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5S/c14-6-9(7-15)8-17-10-1-2-12-11(5-10)18-4-3-16-13(18)19-12/h1-2,5,8,17H,3-4H2.
What are the key properties of 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile?
2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile has a molecular weight of 267.32 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylamino)methylidene]propanedinitrile is sourced from PubChem (CID 168542894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).