2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid

C8H6N2O2S — CID 82838971

IUPAC2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid
SMILESN#CC1(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C8H6N2O2S/c9-4-8(1-2-8)7-10-5(3-13-7)6(11)12/h3H,1-2H2,(H,11,12)
InChIKeyCDDWNUFEYSKVMD-UHFFFAOYSA-N
MW194.22 g/mol
LogP1.40
Rot. Bonds2

About 2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid

2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 82838971) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is 2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid
PubChem CID82838971
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC Name2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid
SMILESN#CC1(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C8H6N2O2S/c9-4-8(1-2-8)7-10-5(3-13-7)6(11)12/h3H,1-2H2,(H,11,12)
InChIKeyCDDWNUFEYSKVMD-UHFFFAOYSA-N
XLogP1.40
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid (CID 82838971) is 2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid is N#CC1(c2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is CDDWNUFEYSKVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c9-4-8(1-2-8)7-10-5(3-13-7)6(11)12/h3H,1-2H2,(H,11,12).
What are the key properties of 2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid?
2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 194.22 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82838971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).