6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile

C11H11N3OS — CID 59229149

IUPAC6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2ccc(NCCCO)cc2s1
InChIInChI=1S/C11H11N3OS/c12-7-11-14-9-3-2-8(6-10(9)16-11)13-4-1-5-15/h2-3,6,13,15H,1,4-5H2
InChIKeyXMRBNUHXZGCJDV-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.96
Rot. Bonds4

About 6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile

6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile (PubChem CID 59229149) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile
PubChem CID59229149
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2ccc(NCCCO)cc2s1
InChIInChI=1S/C11H11N3OS/c12-7-11-14-9-3-2-8(6-10(9)16-11)13-4-1-5-15/h2-3,6,13,15H,1,4-5H2
InChIKeyXMRBNUHXZGCJDV-UHFFFAOYSA-N
XLogP1.96
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile (CID 59229149) is 6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile is N#Cc1nc2ccc(NCCCO)cc2s1.
What is the InChIKey of 6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile?
The InChIKey is XMRBNUHXZGCJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c12-7-11-14-9-3-2-8(6-10(9)16-11)13-4-1-5-15/h2-3,6,13,15H,1,4-5H2.
What are the key properties of 6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile?
6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile has a molecular weight of 233.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropylamino)-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 59229149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).