2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol

C14H9F3N2OS — CID 87736790

IUPAC2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1Nc1nc2ccccc2s1
InChIInChI=1S/C14H9F3N2OS/c15-14(16,17)8-5-6-9(11(20)7-8)18-13-19-10-3-1-2-4-12(10)21-13/h1-7,20H,(H,18,19)
InChIKeyTYHRBRGYXZEFKO-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.76
Rot. Bonds2

About 2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol

2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol (PubChem CID 87736790) has the molecular formula C14H9F3N2OS and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol
PubChem CID87736790
Molecular FormulaC14H9F3N2OS
Molecular Weight310.30 g/mol
Exact Mass310.04
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1Nc1nc2ccccc2s1
InChIInChI=1S/C14H9F3N2OS/c15-14(16,17)8-5-6-9(11(20)7-8)18-13-19-10-3-1-2-4-12(10)21-13/h1-7,20H,(H,18,19)
InChIKeyTYHRBRGYXZEFKO-UHFFFAOYSA-N
XLogP4.76
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol (CID 87736790) is 2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1Nc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol?
The InChIKey is TYHRBRGYXZEFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2OS/c15-14(16,17)8-5-6-9(11(20)7-8)18-13-19-10-3-1-2-4-12(10)21-13/h1-7,20H,(H,18,19).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol?
2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol has a molecular weight of 310.30 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol is sourced from PubChem (CID 87736790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).