2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid

C9H12N2O2S — CID 80570956

IUPAC2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCC1(C)CC1Nc1ncc(C(=O)O)s1
InChIInChI=1S/C9H12N2O2S/c1-9(2)3-6(9)11-8-10-4-5(14-8)7(12)13/h4,6H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyXPNFWFDQNTZGSL-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.05
Rot. Bonds3

About 2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid

2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80570956) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID80570956
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCC1(C)CC1Nc1ncc(C(=O)O)s1
InChIInChI=1S/C9H12N2O2S/c1-9(2)3-6(9)11-8-10-4-5(14-8)7(12)13/h4,6H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyXPNFWFDQNTZGSL-UHFFFAOYSA-N
XLogP2.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid (CID 80570956) is 2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid is CC1(C)CC1Nc1ncc(C(=O)O)s1.
What is the InChIKey of 2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is XPNFWFDQNTZGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-9(2)3-6(9)11-8-10-4-5(14-8)7(12)13/h4,6H,3H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid?
2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80570956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).