2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid

C7H11N2O2S+ — CID 134855141

IUPAC2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid
SMILESCC(C)Nc1[nH+]c(C(=O)O)cs1
InChIInChI=1S/C7H10N2O2S/c1-4(2)8-7-9-5(3-12-7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/p+1
InChIKeyHULGNRJQYKBQCC-UHFFFAOYSA-O
MW187.24 g/mol
LogP1.08
Rot. Bonds3

About 2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid

2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid (PubChem CID 134855141) has the molecular formula C7H11N2O2S+ and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid.

Molecular Properties

Compound Name2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid
PubChem CID134855141
Molecular FormulaC7H11N2O2S+
Molecular Weight187.24 g/mol
Exact Mass187.05
IUPAC Name2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid
SMILESCC(C)Nc1[nH+]c(C(=O)O)cs1
InChIInChI=1S/C7H10N2O2S/c1-4(2)8-7-9-5(3-12-7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/p+1
InChIKeyHULGNRJQYKBQCC-UHFFFAOYSA-O
XLogP1.08
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid?
The IUPAC name of 2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid (CID 134855141) is 2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid.
What is the SMILES notation for 2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid?
The canonical SMILES for 2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid is CC(C)Nc1[nH+]c(C(=O)O)cs1.
What is the InChIKey of 2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid?
The InChIKey is HULGNRJQYKBQCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2O2S/c1-4(2)8-7-9-5(3-12-7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/p+1.
What are the key properties of 2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid?
2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid has a molecular weight of 187.24 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-1,3-thiazol-3-ium-4-carboxylic acid is sourced from PubChem (CID 134855141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).