2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine

C17H18N2OS — CID 63456627

IUPAC2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine
SMILESCC(C)(C)c1cccc(Oc2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C17H18N2OS/c1-17(2,3)11-5-4-6-13(9-11)20-16-19-14-8-7-12(18)10-15(14)21-16/h4-10H,18H2,1-3H3
InChIKeyIJBNZFSIEQDZBB-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.97
Rot. Bonds2

About 2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine

2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine (PubChem CID 63456627) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine
PubChem CID63456627
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine
SMILESCC(C)(C)c1cccc(Oc2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C17H18N2OS/c1-17(2,3)11-5-4-6-13(9-11)20-16-19-14-8-7-12(18)10-15(14)21-16/h4-10H,18H2,1-3H3
InChIKeyIJBNZFSIEQDZBB-UHFFFAOYSA-N
XLogP4.97
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile
CID 55176316
2-(4-methoxyphenoxy)-1,3-benzothiazol-6-amine
CID 55176124
2-(4-bromophenoxy)-1,3-benzothiazol-6-amine
CID 55175741
2-quinolin-7-yloxy-1,3-benzothiazol-6-amine
CID 107313184
2-N-(2-phenylpropan-2-yl)-1,3-benzothiazole-2,6-diamine
CID 173095043
6-methyl-2-phenoxy-1,3-benzothiazole
CID 44549864
2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
CID 80618992
3-[4-[4-(3-tert-butylphenoxy)phenyl]phenoxy]aniline
CID 143534956
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
6-(3-tert-butylphenoxy)pyridine-2,3-diamine
CID 79827061
2-(4-bromo-2-chlorophenoxy)-1,3-benzothiazol-6-amine
CID 63457269
2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 4649602

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine (CID 63456627) is 2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine is CC(C)(C)c1cccc(Oc2nc3ccc(N)cc3s2)c1.
What is the InChIKey of 2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine?
The InChIKey is IJBNZFSIEQDZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-17(2,3)11-5-4-6-13(9-11)20-16-19-14-8-7-12(18)10-15(14)21-16/h4-10H,18H2,1-3H3.
What are the key properties of 2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine?
2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine has a molecular weight of 298.41 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 63456627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).