4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid

C11H5ClN2O3S — CID 80693087

IUPAC4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cccc(Oc2nc(Cl)c(C(=O)O)s2)c1
InChIInChI=1S/C11H5ClN2O3S/c12-9-8(10(15)16)18-11(14-9)17-7-3-1-2-6(4-7)5-13/h1-4H,(H,15,16)
InChIKeyQVBRPYMBMDQVGS-UHFFFAOYSA-N
MW280.69 g/mol
LogP3.16
Rot. Bonds3

About 4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid

4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid (PubChem CID 80693087) has the molecular formula C11H5ClN2O3S and a molecular weight of 280.69 g/mol. Its IUPAC name is 4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid
PubChem CID80693087
Molecular FormulaC11H5ClN2O3S
Molecular Weight280.69 g/mol
Exact Mass279.97
IUPAC Name4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cccc(Oc2nc(Cl)c(C(=O)O)s2)c1
InChIInChI=1S/C11H5ClN2O3S/c12-9-8(10(15)16)18-11(14-9)17-7-3-1-2-6(4-7)5-13/h1-4H,(H,15,16)
InChIKeyQVBRPYMBMDQVGS-UHFFFAOYSA-N
XLogP3.16
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid (CID 80693087) is 4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid is N#Cc1cccc(Oc2nc(Cl)c(C(=O)O)s2)c1.
What is the InChIKey of 4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid?
The InChIKey is QVBRPYMBMDQVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClN2O3S/c12-9-8(10(15)16)18-11(14-9)17-7-3-1-2-6(4-7)5-13/h1-4H,(H,15,16).
What are the key properties of 4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid?
4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid has a molecular weight of 280.69 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80693087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).