2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine

C15H11F3N2OS2 — CID 134085524

IUPAC2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(SCc3ccc(OC(F)(F)F)cc3)sc2c1
InChIInChI=1S/C15H11F3N2OS2/c16-15(17,18)21-11-4-1-9(2-5-11)8-22-14-20-12-6-3-10(19)7-13(12)23-14/h1-7H,8,19H2
InChIKeyVFTFVKHGURSSKO-UHFFFAOYSA-N
MW356.39 g/mol
LogP5.07
Rot. Bonds4

About 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine

2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine (PubChem CID 134085524) has the molecular formula C15H11F3N2OS2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine
PubChem CID134085524
Molecular FormulaC15H11F3N2OS2
Molecular Weight356.39 g/mol
Exact Mass356.03
IUPAC Name2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(SCc3ccc(OC(F)(F)F)cc3)sc2c1
InChIInChI=1S/C15H11F3N2OS2/c16-15(17,18)21-11-4-1-9(2-5-11)8-22-14-20-12-6-3-10(19)7-13(12)23-14/h1-7H,8,19H2
InChIKeyVFTFVKHGURSSKO-UHFFFAOYSA-N
XLogP5.07
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid
CID 2880608
2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole
CID 44820103
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine
CID 103049424
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;hydrochloride
CID 6419992
2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 61359229
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine
CID 162561361
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 57063491
2-benzylsulfanyl-1,3-benzothiazol-6-ol
CID 14749857
2-fluoro-4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79129345
5-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]pentanamide
CID 114281764

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine (CID 134085524) is 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine is Nc1ccc2nc(SCc3ccc(OC(F)(F)F)cc3)sc2c1.
What is the InChIKey of 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine?
The InChIKey is VFTFVKHGURSSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS2/c16-15(17,18)21-11-4-1-9(2-5-11)8-22-14-20-12-6-3-10(19)7-13(12)23-14/h1-7H,8,19H2.
What are the key properties of 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine?
2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine has a molecular weight of 356.39 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 134085524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).