4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine

C13H14N2OS — CID 79511518

IUPAC4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine
SMILESCOc1ccc2nc(C3C=CC(N)C3)sc2c1
InChIInChI=1S/C13H14N2OS/c1-16-10-4-5-11-12(7-10)17-13(15-11)8-2-3-9(14)6-8/h2-5,7-9H,6,14H2,1H3
InChIKeyFMYLJBUBUJPJKH-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.68
Rot. Bonds2

About 4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine

4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine (PubChem CID 79511518) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine.

Molecular Properties

Compound Name4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine
PubChem CID79511518
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine
SMILESCOc1ccc2nc(C3C=CC(N)C3)sc2c1
InChIInChI=1S/C13H14N2OS/c1-16-10-4-5-11-12(7-10)17-13(15-11)8-2-3-9(14)6-8/h2-5,7-9H,6,14H2,1H3
InChIKeyFMYLJBUBUJPJKH-UHFFFAOYSA-N
XLogP2.68
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine?
The IUPAC name of 4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine (CID 79511518) is 4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine.
What is the SMILES notation for 4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine?
The canonical SMILES for 4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine is COc1ccc2nc(C3C=CC(N)C3)sc2c1.
What is the InChIKey of 4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine?
The InChIKey is FMYLJBUBUJPJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-16-10-4-5-11-12(7-10)17-13(15-11)8-2-3-9(14)6-8/h2-5,7-9H,6,14H2,1H3.
What are the key properties of 4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine?
4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine has a molecular weight of 246.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine is sourced from PubChem (CID 79511518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).