2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid

C15H5F3N2O2S — CID 45381838

IUPAC2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cc(-c2ncc(C(=O)O)s2)cc2c(F)c(F)cc(F)c12
InChIInChI=1S/C15H5F3N2O2S/c16-9-3-10(17)13(18)8-2-6(1-7(4-19)12(8)9)14-20-5-11(23-14)15(21)22/h1-3,5H,(H,21,22)
InChIKeyISHFCZSZUVCEOA-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.95
Rot. Bonds2

About 2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid

2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 45381838) has the molecular formula C15H5F3N2O2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID45381838
Molecular FormulaC15H5F3N2O2S
Molecular Weight334.28 g/mol
Exact Mass334.00
IUPAC Name2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cc(-c2ncc(C(=O)O)s2)cc2c(F)c(F)cc(F)c12
InChIInChI=1S/C15H5F3N2O2S/c16-9-3-10(17)13(18)8-2-6(1-7(4-19)12(8)9)14-20-5-11(23-14)15(21)22/h1-3,5H,(H,21,22)
InChIKeyISHFCZSZUVCEOA-UHFFFAOYSA-N
XLogP3.95
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid (CID 45381838) is 2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid is N#Cc1cc(-c2ncc(C(=O)O)s2)cc2c(F)c(F)cc(F)c12.
What is the InChIKey of 2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ISHFCZSZUVCEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F3N2O2S/c16-9-3-10(17)13(18)8-2-6(1-7(4-19)12(8)9)14-20-5-11(23-14)15(21)22/h1-3,5H,(H,21,22).
What are the key properties of 2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid?
2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 334.28 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 45381838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).