6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine

C13H13ClN4S — CID 6539204

IUPAC6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine
SMILESClc1ccc2nc(NCCCn3ccnc3)sc2c1
InChIInChI=1S/C13H13ClN4S/c14-10-2-3-11-12(8-10)19-13(17-11)16-4-1-6-18-7-5-15-9-18/h2-3,5,7-9H,1,4,6H2,(H,16,17)
InChIKeyXEGDWNUIHARSRJ-UHFFFAOYSA-N
MW292.80 g/mol
LogP3.65
Rot. Bonds5

About 6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine

6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine (PubChem CID 6539204) has the molecular formula C13H13ClN4S and a molecular weight of 292.80 g/mol. Its IUPAC name is 6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine
PubChem CID6539204
Molecular FormulaC13H13ClN4S
Molecular Weight292.80 g/mol
Exact Mass292.05
IUPAC Name6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine
SMILESClc1ccc2nc(NCCCn3ccnc3)sc2c1
InChIInChI=1S/C13H13ClN4S/c14-10-2-3-11-12(8-10)19-13(17-11)16-4-1-6-18-7-5-15-9-18/h2-3,5,7-9H,1,4,6H2,(H,16,17)
InChIKeyXEGDWNUIHARSRJ-UHFFFAOYSA-N
XLogP3.65
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.80
LogP ≤ 53.65
H-Bond Donors ≤ 51
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-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine (CID 6539204) is 6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine is Clc1ccc2nc(NCCCn3ccnc3)sc2c1.
What is the InChIKey of 6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine?
The InChIKey is XEGDWNUIHARSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S/c14-10-2-3-11-12(8-10)19-13(17-11)16-4-1-6-18-7-5-15-9-18/h2-3,5,7-9H,1,4,6H2,(H,16,17).
What are the key properties of 6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine?
6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine has a molecular weight of 292.80 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6539204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).