4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C11H5F3N2OS — CID 7164657

IUPAC4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESO=C=Nc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C11H5F3N2OS/c12-11(13,14)8-3-1-7(2-4-8)10-16-9(5-18-10)15-6-17/h1-5H
InChIKeyIQCOJGXZAPJEPM-UHFFFAOYSA-N
MW270.24 g/mol
LogP3.80
Rot. Bonds2

About 4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 7164657) has the molecular formula C11H5F3N2OS and a molecular weight of 270.24 g/mol. Its IUPAC name is 4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID7164657
Molecular FormulaC11H5F3N2OS
Molecular Weight270.24 g/mol
Exact Mass270.01
IUPAC Name4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESO=C=Nc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C11H5F3N2OS/c12-11(13,14)8-3-1-7(2-4-8)10-16-9(5-18-10)15-6-17/h1-5H
InChIKeyIQCOJGXZAPJEPM-UHFFFAOYSA-N
XLogP3.80
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 7164657) is 4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is O=C=Nc1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is IQCOJGXZAPJEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N2OS/c12-11(13,14)8-3-1-7(2-4-8)10-16-9(5-18-10)15-6-17/h1-5H.
What are the key properties of 4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 270.24 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 7164657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).