2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol

C23H19F3N2O2S — CID 70896943

IUPAC2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol
SMILESCOc1ccc2sc(-c3ccc(C(C)Nc4ccc(C(F)(F)F)cc4O)cc3)nc2c1
InChIInChI=1S/C23H19F3N2O2S/c1-13(27-18-9-7-16(11-20(18)29)23(24,25)26)14-3-5-15(6-4-14)22-28-19-12-17(30-2)8-10-21(19)31-22/h3-13,27,29H,1-2H3
InChIKeyXQCODAHDRQIMNM-UHFFFAOYSA-N
MW444.48 g/mol
LogP6.87
Rot. Bonds5

About 2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol

2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol (PubChem CID 70896943) has the molecular formula C23H19F3N2O2S and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol
PubChem CID70896943
Molecular FormulaC23H19F3N2O2S
Molecular Weight444.48 g/mol
Exact Mass444.11
IUPAC Name2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol
SMILESCOc1ccc2sc(-c3ccc(C(C)Nc4ccc(C(F)(F)F)cc4O)cc3)nc2c1
InChIInChI=1S/C23H19F3N2O2S/c1-13(27-18-9-7-16(11-20(18)29)23(24,25)26)14-3-5-15(6-4-14)22-28-19-12-17(30-2)8-10-21(19)31-22/h3-13,27,29H,1-2H3
InChIKeyXQCODAHDRQIMNM-UHFFFAOYSA-N
XLogP6.87
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol (CID 70896943) is 2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol is COc1ccc2sc(-c3ccc(C(C)Nc4ccc(C(F)(F)F)cc4O)cc3)nc2c1.
What is the InChIKey of 2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol?
The InChIKey is XQCODAHDRQIMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2S/c1-13(27-18-9-7-16(11-20(18)29)23(24,25)26)14-3-5-15(6-4-14)22-28-19-12-17(30-2)8-10-21(19)31-22/h3-13,27,29H,1-2H3.
What are the key properties of 2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol?
2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol has a molecular weight of 444.48 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]ethylamino]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 70896943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).