3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium

C8H14N2O2S — CID 19738253

IUPAC3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium
SMILESCC(C)[NH3+].Cc1cc(C(=O)[O-])sn1
InChIInChI=1S/C5H5NO2S.C3H9N/c1-3-2-4(5(7)8)9-6-3;1-3(2)4/h2H,1H3,(H,7,8);3H,4H2,1-2H3
InChIKeyROAZXMNAYMNLLS-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.55
Rot. Bonds1

About 3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium

3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium (PubChem CID 19738253) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium.

Molecular Properties

Compound Name3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium
PubChem CID19738253
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium
SMILESCC(C)[NH3+].Cc1cc(C(=O)[O-])sn1
InChIInChI=1S/C5H5NO2S.C3H9N/c1-3-2-4(5(7)8)9-6-3;1-3(2)4/h2H,1H3,(H,7,8);3H,4H2,1-2H3
InChIKeyROAZXMNAYMNLLS-UHFFFAOYSA-N
XLogP-0.55
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-1,2-thiazole-5-carboxylic acid
CID 274092
Methyl 3-methyl-5-isothiazolecarboxylate
CID 119098318
Ethyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate
CID 67395383
3-Methyl-1,2-thiazole-5-carboxylic acid;hydrochloride
CID 67869524
Ethyl 3-methyl-1,2-thiazole-5-carboxylate
CID 123594091
Methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate
CID 131543221
Propyl 3-methyl-1,2-thiazole-5-carboxylate
CID 135122962
3-Methyl-1,2-thiazole-5-carboxylate;triethylazanium
CID 139604222
3-Methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine
CID 173358481
3-(Aminomethyl)-1,2-thiazole-5-carboxylic acid
CID 83480080
3-[(Propan-2-ylamino)methyl]-1,2-thiazole-5-carboxylic acid
CID 117215867

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium?
The IUPAC name of 3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium (CID 19738253) is 3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium.
What is the SMILES notation for 3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium?
The canonical SMILES for 3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium is CC(C)[NH3+].Cc1cc(C(=O)[O-])sn1.
What is the InChIKey of 3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium?
The InChIKey is ROAZXMNAYMNLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2S.C3H9N/c1-3-2-4(5(7)8)9-6-3;1-3(2)4/h2H,1H3,(H,7,8);3H,4H2,1-2H3.
What are the key properties of 3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium?
3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium has a molecular weight of 202.28 g/mol, XLogP of -0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-thiazole-5-carboxylate;propan-2-ylazanium is sourced from PubChem (CID 19738253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).