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

C16H9FN2O2S — CID 45381835

IUPAC2-(4-cyano-8-fluoro-7-methylnaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc2c(C#N)cc(-c3ncc(C(=O)O)s3)cc2c1F
InChIInChI=1S/C16H9FN2O2S/c1-8-2-3-11-10(6-18)4-9(5-12(11)14(8)17)15-19-7-13(22-15)16(20)21/h2-5,7H,1H3,(H,20,21)
InChIKeyHYSMLWBBCPBABY-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.98
Rot. Bonds2

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

2-(4-cyano-8-fluoro-7-methylnaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 45381835) has the molecular formula C16H9FN2O2S and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(4-cyano-8-fluoro-7-methylnaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyano-8-fluoro-7-methylnaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID45381835
Molecular FormulaC16H9FN2O2S
Molecular Weight312.33 g/mol
Exact Mass312.04
IUPAC Name2-(4-cyano-8-fluoro-7-methylnaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc2c(C#N)cc(-c3ncc(C(=O)O)s3)cc2c1F
InChIInChI=1S/C16H9FN2O2S/c1-8-2-3-11-10(6-18)4-9(5-12(11)14(8)17)15-19-7-13(22-15)16(20)21/h2-5,7H,1H3,(H,20,21)
InChIKeyHYSMLWBBCPBABY-UHFFFAOYSA-N
XLogP3.98
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-8-fluoro-7-methylnaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-cyano-8-fluoro-7-methylnaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid (CID 45381835) is 2-(4-cyano-8-fluoro-7-methylnaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-cyano-8-fluoro-7-methylnaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-cyano-8-fluoro-7-methylnaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid is Cc1ccc2c(C#N)cc(-c3ncc(C(=O)O)s3)cc2c1F.
What is the InChIKey of 2-(4-cyano-8-fluoro-7-methylnaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HYSMLWBBCPBABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2O2S/c1-8-2-3-11-10(6-18)4-9(5-12(11)14(8)17)15-19-7-13(22-15)16(20)21/h2-5,7H,1H3,(H,20,21).
What are the key properties of 2-(4-cyano-8-fluoro-7-methylnaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid?
2-(4-cyano-8-fluoro-7-methylnaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-8-fluoro-7-methylnaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 45381835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).