5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine

C14H12N2OS2 — CID 55246719

IUPAC5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine
SMILESCSc1ccc(Oc2ccc3scnc3c2N)cc1
InChIInChI=1S/C14H12N2OS2/c1-18-10-4-2-9(3-5-10)17-11-6-7-12-14(13(11)15)16-8-19-12/h2-8H,15H2,1H3
InChIKeyMPROULSSAYRTLA-UHFFFAOYSA-N
MW288.40 g/mol
LogP4.39
Rot. Bonds3

About 5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine

5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine (PubChem CID 55246719) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine
PubChem CID55246719
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine
SMILESCSc1ccc(Oc2ccc3scnc3c2N)cc1
InChIInChI=1S/C14H12N2OS2/c1-18-10-4-2-9(3-5-10)17-11-6-7-12-14(13(11)15)16-8-19-12/h2-8H,15H2,1H3
InChIKeyMPROULSSAYRTLA-UHFFFAOYSA-N
XLogP4.39
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine?
The IUPAC name of 5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine (CID 55246719) is 5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine is CSc1ccc(Oc2ccc3scnc3c2N)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine?
The InChIKey is MPROULSSAYRTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c1-18-10-4-2-9(3-5-10)17-11-6-7-12-14(13(11)15)16-8-19-12/h2-8H,15H2,1H3.
What are the key properties of 5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine?
5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine has a molecular weight of 288.40 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine is sourced from PubChem (CID 55246719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).