5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide

C12H5ClF3N3O3 — CID 123692838

IUPAC5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide
SMILES[C-]#[N+]c1oc(C(F)(F)F)nc1NC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C12H5ClF3N3O3/c1-17-10-8(19-11(22-10)12(14,15)16)18-9(21)6-4-5(13)2-3-7(6)20/h2-4,20H,(H,18,21)
InChIKeyVWSAPLJHXMUZPZ-UHFFFAOYSA-N
MW331.64 g/mol
LogP3.86
Rot. Bonds2

About 5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide

5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide (PubChem CID 123692838) has the molecular formula C12H5ClF3N3O3 and a molecular weight of 331.64 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide
PubChem CID123692838
Molecular FormulaC12H5ClF3N3O3
Molecular Weight331.64 g/mol
Exact Mass331.00
IUPAC Name5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide
SMILES[C-]#[N+]c1oc(C(F)(F)F)nc1NC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C12H5ClF3N3O3/c1-17-10-8(19-11(22-10)12(14,15)16)18-9(21)6-4-5(13)2-3-7(6)20/h2-4,20H,(H,18,21)
InChIKeyVWSAPLJHXMUZPZ-UHFFFAOYSA-N
XLogP3.86
TPSA79.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide?
The IUPAC name of 5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide (CID 123692838) is 5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide.
What is the SMILES notation for 5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide?
The canonical SMILES for 5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide is [C-]#[N+]c1oc(C(F)(F)F)nc1NC(=O)c1cc(Cl)ccc1O.
What is the InChIKey of 5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide?
The InChIKey is VWSAPLJHXMUZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF3N3O3/c1-17-10-8(19-11(22-10)12(14,15)16)18-9(21)6-4-5(13)2-3-7(6)20/h2-4,20H,(H,18,21).
What are the key properties of 5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide?
5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide has a molecular weight of 331.64 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-N-[5-isocyano-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzamide is sourced from PubChem (CID 123692838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).