5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine

C17H18N2OS — CID 43451492

IUPAC5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine
SMILESCC(C)(C)c1ccc(Oc2ccc3scnc3c2N)cc1
InChIInChI=1S/C17H18N2OS/c1-17(2,3)11-4-6-12(7-5-11)20-13-8-9-14-16(15(13)18)19-10-21-14/h4-10H,18H2,1-3H3
InChIKeyHFRFDUVYFZIGSQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.97
Rot. Bonds2

About 5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine

5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine (PubChem CID 43451492) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine
PubChem CID43451492
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine
SMILESCC(C)(C)c1ccc(Oc2ccc3scnc3c2N)cc1
InChIInChI=1S/C17H18N2OS/c1-17(2,3)11-4-6-12(7-5-11)20-13-8-9-14-16(15(13)18)19-10-21-14/h4-10H,18H2,1-3H3
InChIKeyHFRFDUVYFZIGSQ-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

5-(4-methylsulfanylphenoxy)-1,3-benzothiazol-4-amine
CID 55246719
5-(3,4-difluorophenoxy)-1,3-benzothiazol-4-amine
CID 43554637
5-propan-2-yloxy-1,3-benzothiazol-4-amine
CID 43451523
5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzothiazol-4-amine
CID 112587112
5-[(5-chloro-3-pyridinyl)oxy]-1,3-benzothiazol-4-amine
CID 64599988
5-(3,4-dimethylcyclohexyl)oxy-1,3-benzothiazol-4-amine
CID 64744714
5-chloro-1,3-benzothiazol-4-amine
CID 21486281
4-(1,3-benzothiazol-5-yloxy)-3-methylaniline
CID 66937132
2-(4-tert-butylphenoxy)aniline
CID 26189124
5-ethylsulfonyl-1,3-benzothiazol-4-amine
CID 43451183
5-N-(4-ethoxyphenyl)-1,3-benzothiazole-4,5-diamine
CID 43451301
2-(4-tert-butylphenoxy)-5-fluoroaniline
CID 26189672

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine?
The IUPAC name of 5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine (CID 43451492) is 5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine is CC(C)(C)c1ccc(Oc2ccc3scnc3c2N)cc1.
What is the InChIKey of 5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine?
The InChIKey is HFRFDUVYFZIGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-17(2,3)11-4-6-12(7-5-11)20-13-8-9-14-16(15(13)18)19-10-21-14/h4-10H,18H2,1-3H3.
What are the key properties of 5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine?
5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-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 5-(4-tert-butylphenoxy)-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43451492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).