4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine

C13H14N2S — CID 79215836

IUPAC4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine
SMILESCc1ccc2sc(C3C=CC(N)C3)nc2c1
InChIInChI=1S/C13H14N2S/c1-8-2-5-12-11(6-8)15-13(16-12)9-3-4-10(14)7-9/h2-6,9-10H,7,14H2,1H3
InChIKeyYTIQEUXEAFFFII-UHFFFAOYSA-N
MW230.34 g/mol
LogP2.98
Rot. Bonds1

About 4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine

4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine (PubChem CID 79215836) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine.

Molecular Properties

Compound Name4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine
PubChem CID79215836
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine
SMILESCc1ccc2sc(C3C=CC(N)C3)nc2c1
InChIInChI=1S/C13H14N2S/c1-8-2-5-12-11(6-8)15-13(16-12)9-3-4-10(14)7-9/h2-6,9-10H,7,14H2,1H3
InChIKeyYTIQEUXEAFFFII-UHFFFAOYSA-N
XLogP2.98
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine?
The IUPAC name of 4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine (CID 79215836) is 4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine.
What is the SMILES notation for 4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine?
The canonical SMILES for 4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine is Cc1ccc2sc(C3C=CC(N)C3)nc2c1.
What is the InChIKey of 4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine?
The InChIKey is YTIQEUXEAFFFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-8-2-5-12-11(6-8)15-13(16-12)9-3-4-10(14)7-9/h2-6,9-10H,7,14H2,1H3.
What are the key properties of 4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine?
4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine has a molecular weight of 230.34 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3-benzothiazol-2-yl)cyclopent-2-en-1-amine is sourced from PubChem (CID 79215836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).