2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine

C15H14N2OS2 — CID 2881793

IUPAC2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(SCCOc3ccccc3)sc2c1
InChIInChI=1S/C15H14N2OS2/c16-11-6-7-13-14(10-11)20-15(17-13)19-9-8-18-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2
InChIKeyOIHNFEJZERIEQC-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.05
Rot. Bonds5

About 2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine

2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine (PubChem CID 2881793) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine
PubChem CID2881793
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(SCCOc3ccccc3)sc2c1
InChIInChI=1S/C15H14N2OS2/c16-11-6-7-13-14(10-11)20-15(17-13)19-9-8-18-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2
InChIKeyOIHNFEJZERIEQC-UHFFFAOYSA-N
XLogP4.05
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine (CID 2881793) is 2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(SCCOc3ccccc3)sc2c1.
What is the InChIKey of 2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine?
The InChIKey is OIHNFEJZERIEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS2/c16-11-6-7-13-14(10-11)20-15(17-13)19-9-8-18-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2.
What are the key properties of 2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine?
2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine has a molecular weight of 302.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 2881793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).