5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole

C15H7F3N2O2S — CID 23320449

IUPAC5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole
SMILESO=C=Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C15H7F3N2O2S/c16-15(17,18)12-6-10(19-8-21)1-3-13(12)22-11-2-4-14-9(5-11)7-20-23-14/h1-7H
InChIKeyGSJQEPLAXYEBBK-UHFFFAOYSA-N
MW336.29 g/mol
LogP5.07
Rot. Bonds3

About 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole

5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole (PubChem CID 23320449) has the molecular formula C15H7F3N2O2S and a molecular weight of 336.29 g/mol. Its IUPAC name is 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole.

Molecular Properties

Compound Name5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole
PubChem CID23320449
Molecular FormulaC15H7F3N2O2S
Molecular Weight336.29 g/mol
Exact Mass336.02
IUPAC Name5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole
SMILESO=C=Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1
InChIInChI=1S/C15H7F3N2O2S/c16-15(17,18)12-6-10(19-8-21)1-3-13(12)22-11-2-4-14-9(5-11)7-20-23-14/h1-7H
InChIKeyGSJQEPLAXYEBBK-UHFFFAOYSA-N
XLogP5.07
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.29
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole?
The IUPAC name of 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole (CID 23320449) is 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole.
What is the SMILES notation for 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole?
The canonical SMILES for 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole is O=C=Nc1ccc(Oc2ccc3sncc3c2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole?
The InChIKey is GSJQEPLAXYEBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3N2O2S/c16-15(17,18)12-6-10(19-8-21)1-3-13(12)22-11-2-4-14-9(5-11)7-20-23-14/h1-7H.
What are the key properties of 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole?
5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole has a molecular weight of 336.29 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-isocyanato-2-(trifluoromethyl)phenoxy]-1,2-benzothiazole is sourced from PubChem (CID 23320449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).