3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid

C5HClN2O2S — CID 11446805

IUPAC3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid
SMILESN#Cc1c(Cl)nsc1C(=O)O
InChIInChI=1S/C5HClN2O2S/c6-4-2(1-7)3(5(9)10)11-8-4/h(H,9,10)
InChIKeyOTGSSAYMYNTUSI-UHFFFAOYSA-N
MW188.59 g/mol
LogP1.37
Rot. Bonds1

About 3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid

3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid (PubChem CID 11446805) has the molecular formula C5HClN2O2S and a molecular weight of 188.59 g/mol. Its IUPAC name is 3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid
PubChem CID11446805
Molecular FormulaC5HClN2O2S
Molecular Weight188.59 g/mol
Exact Mass187.94
IUPAC Name3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid
SMILESN#Cc1c(Cl)nsc1C(=O)O
InChIInChI=1S/C5HClN2O2S/c6-4-2(1-7)3(5(9)10)11-8-4/h(H,9,10)
InChIKeyOTGSSAYMYNTUSI-UHFFFAOYSA-N
XLogP1.37
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.59
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid (CID 11446805) is 3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid is N#Cc1c(Cl)nsc1C(=O)O.
What is the InChIKey of 3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid?
The InChIKey is OTGSSAYMYNTUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HClN2O2S/c6-4-2(1-7)3(5(9)10)11-8-4/h(H,9,10).
What are the key properties of 3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid?
3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid has a molecular weight of 188.59 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 11446805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).