3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid

C9H12N2O2S — CID 16768246

IUPAC3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid
SMILESC=C(C)CNc1snc(C)c1C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-5(2)4-10-8-7(9(12)13)6(3)11-14-8/h10H,1,4H2,2-3H3,(H,12,13)
InChIKeyNWDYHEBMSVJZPS-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.14
Rot. Bonds4

About 3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid

3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 16768246) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID16768246
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid
SMILESC=C(C)CNc1snc(C)c1C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-5(2)4-10-8-7(9(12)13)6(3)11-14-8/h10H,1,4H2,2-3H3,(H,12,13)
InChIKeyNWDYHEBMSVJZPS-UHFFFAOYSA-N
XLogP2.14
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid (CID 16768246) is 3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid is C=C(C)CNc1snc(C)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is NWDYHEBMSVJZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-5(2)4-10-8-7(9(12)13)6(3)11-14-8/h10H,1,4H2,2-3H3,(H,12,13).
What are the key properties of 3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 16768246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).