2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile

C15H15N3OS — CID 15956096

IUPAC2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile
SMILESCC(C)=CCOc1cc(Nc2nccs2)ccc1C#N
InChIInChI=1S/C15H15N3OS/c1-11(2)5-7-19-14-9-13(4-3-12(14)10-16)18-15-17-6-8-20-15/h3-6,8-9H,7H2,1-2H3,(H,17,18)
InChIKeyXWLLOOSDJNCHOZ-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.10
Rot. Bonds5

About 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile

2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile (PubChem CID 15956096) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile
PubChem CID15956096
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile
SMILESCC(C)=CCOc1cc(Nc2nccs2)ccc1C#N
InChIInChI=1S/C15H15N3OS/c1-11(2)5-7-19-14-9-13(4-3-12(14)10-16)18-15-17-6-8-20-15/h3-6,8-9H,7H2,1-2H3,(H,17,18)
InChIKeyXWLLOOSDJNCHOZ-UHFFFAOYSA-N
XLogP4.10
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile?
The IUPAC name of 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile (CID 15956096) is 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile.
What is the SMILES notation for 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile?
The canonical SMILES for 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile is CC(C)=CCOc1cc(Nc2nccs2)ccc1C#N.
What is the InChIKey of 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile?
The InChIKey is XWLLOOSDJNCHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-11(2)5-7-19-14-9-13(4-3-12(14)10-16)18-15-17-6-8-20-15/h3-6,8-9H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile?
2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile has a molecular weight of 285.37 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzonitrile is sourced from PubChem (CID 15956096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).