3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid

C8H12N2O2S — CID 16768498

IUPAC3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(C)C)c1C(=O)O
InChIInChI=1S/C8H12N2O2S/c1-4(2)9-7-6(8(11)12)5(3)10-13-7/h4,9H,1-3H3,(H,11,12)
InChIKeyQJRYIHMJEWHUBV-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.97
Rot. Bonds3

About 3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid

3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 16768498) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID16768498
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(C)C)c1C(=O)O
InChIInChI=1S/C8H12N2O2S/c1-4(2)9-7-6(8(11)12)5(3)10-13-7/h4,9H,1-3H3,(H,11,12)
InChIKeyQJRYIHMJEWHUBV-UHFFFAOYSA-N
XLogP1.97
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid (CID 16768498) is 3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(C)C)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is QJRYIHMJEWHUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-4(2)9-7-6(8(11)12)5(3)10-13-7/h4,9H,1-3H3,(H,11,12).
What are the key properties of 3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 200.26 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 16768498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).