2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine

C15H19ClN4S — CID 119117834

IUPAC2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine
SMILESN/C(=N\CCc1nc2cc(Cl)ccc2s1)NC1CCCC1
InChIInChI=1S/C15H19ClN4S/c16-10-5-6-13-12(9-10)20-14(21-13)7-8-18-15(17)19-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8H2,(H3,17,18,19)
InChIKeyZOAJKAATSGDSRE-UHFFFAOYSA-N
MW322.87 g/mol
LogP3.34
Rot. Bonds4

About 2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine

2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine (PubChem CID 119117834) has the molecular formula C15H19ClN4S and a molecular weight of 322.87 g/mol. Its IUPAC name is 2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine.

Molecular Properties

Compound Name2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine
PubChem CID119117834
Molecular FormulaC15H19ClN4S
Molecular Weight322.87 g/mol
Exact Mass322.10
IUPAC Name2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine
SMILESN/C(=N\CCc1nc2cc(Cl)ccc2s1)NC1CCCC1
InChIInChI=1S/C15H19ClN4S/c16-10-5-6-13-12(9-10)20-14(21-13)7-8-18-15(17)19-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8H2,(H3,17,18,19)
InChIKeyZOAJKAATSGDSRE-UHFFFAOYSA-N
XLogP3.34
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.87
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine?
The IUPAC name of 2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine (CID 119117834) is 2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine.
What is the SMILES notation for 2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine?
The canonical SMILES for 2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine is N/C(=N\CCc1nc2cc(Cl)ccc2s1)NC1CCCC1.
What is the InChIKey of 2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine?
The InChIKey is ZOAJKAATSGDSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4S/c16-10-5-6-13-12(9-10)20-14(21-13)7-8-18-15(17)19-11-3-1-2-4-11/h5-6,9,11H,1-4,7-8H2,(H3,17,18,19).
What are the key properties of 2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine?
2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine has a molecular weight of 322.87 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine is sourced from PubChem (CID 119117834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).