4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine

C10H9N5S — CID 169461904

IUPAC4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine
SMILES[N-]=[N+]=NCC=Cc1cccc2sc(N)nc12
InChIInChI=1S/C10H9N5S/c11-10-14-9-7(4-2-6-13-15-12)3-1-5-8(9)16-10/h1-5H,6H2,(H2,11,14)
InChIKeyLTIMNJITMYSWGZ-UHFFFAOYSA-N
MW231.28 g/mol
LogP3.20
Rot. Bonds3

About 4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine

4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine (PubChem CID 169461904) has the molecular formula C10H9N5S and a molecular weight of 231.28 g/mol. Its IUPAC name is 4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine
PubChem CID169461904
Molecular FormulaC10H9N5S
Molecular Weight231.28 g/mol
Exact Mass231.06
IUPAC Name4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine
SMILES[N-]=[N+]=NCC=Cc1cccc2sc(N)nc12
InChIInChI=1S/C10H9N5S/c11-10-14-9-7(4-2-6-13-15-12)3-1-5-8(9)16-10/h1-5H,6H2,(H2,11,14)
InChIKeyLTIMNJITMYSWGZ-UHFFFAOYSA-N
XLogP3.20
TPSA87.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine (CID 169461904) is 4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine is [N-]=[N+]=NCC=Cc1cccc2sc(N)nc12.
What is the InChIKey of 4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine?
The InChIKey is LTIMNJITMYSWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5S/c11-10-14-9-7(4-2-6-13-15-12)3-1-5-8(9)16-10/h1-5H,6H2,(H2,11,14).
What are the key properties of 4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine?
4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine has a molecular weight of 231.28 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidoprop-1-enyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 169461904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).