2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile

C13H11N5OS — CID 167211514

IUPAC2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile
SMILESCC(C)Oc1nc2ccc(NN=C(C#N)C#N)cc2s1
InChIInChI=1S/C13H11N5OS/c1-8(2)19-13-16-11-4-3-9(5-12(11)20-13)17-18-10(6-14)7-15/h3-5,8,17H,1-2H3
InChIKeyGDTAOIGVKFZFCZ-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.90
Rot. Bonds4

About 2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile

2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile (PubChem CID 167211514) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile
PubChem CID167211514
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile
SMILESCC(C)Oc1nc2ccc(NN=C(C#N)C#N)cc2s1
InChIInChI=1S/C13H11N5OS/c1-8(2)19-13-16-11-4-3-9(5-12(11)20-13)17-18-10(6-14)7-15/h3-5,8,17H,1-2H3
InChIKeyGDTAOIGVKFZFCZ-UHFFFAOYSA-N
XLogP2.90
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile (CID 167211514) is 2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile is CC(C)Oc1nc2ccc(NN=C(C#N)C#N)cc2s1.
What is the InChIKey of 2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile?
The InChIKey is GDTAOIGVKFZFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c1-8(2)19-13-16-11-4-3-9(5-12(11)20-13)17-18-10(6-14)7-15/h3-5,8,17H,1-2H3.
What are the key properties of 2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile?
2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile has a molecular weight of 285.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-yloxy-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 167211514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).