2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid

C15H8N2O2S — CID 45257153

IUPAC2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cc(-c2ncc(C(=O)O)s2)cc2ccccc12
InChIInChI=1S/C15H8N2O2S/c16-7-11-6-10(5-9-3-1-2-4-12(9)11)14-17-8-13(20-14)15(18)19/h1-6,8H,(H,18,19)
InChIKeyFRBKCNWGDNDPFT-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.53
Rot. Bonds2

About 2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid

2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 45257153) has the molecular formula C15H8N2O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID45257153
Molecular FormulaC15H8N2O2S
Molecular Weight280.31 g/mol
Exact Mass280.03
IUPAC Name2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cc(-c2ncc(C(=O)O)s2)cc2ccccc12
InChIInChI=1S/C15H8N2O2S/c16-7-11-6-10(5-9-3-1-2-4-12(9)11)14-17-8-13(20-14)15(18)19/h1-6,8H,(H,18,19)
InChIKeyFRBKCNWGDNDPFT-UHFFFAOYSA-N
XLogP3.53
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid (CID 45257153) is 2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid is N#Cc1cc(-c2ncc(C(=O)O)s2)cc2ccccc12.
What is the InChIKey of 2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is FRBKCNWGDNDPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O2S/c16-7-11-6-10(5-9-3-1-2-4-12(9)11)14-17-8-13(20-14)15(18)19/h1-6,8H,(H,18,19).
What are the key properties of 2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid?
2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 45257153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).