3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine

C8H14N2O2S — CID 173358481

IUPAC3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine
SMILESCC(C)N.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
LogP1.50
Rot. Bonds1

About 3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine

3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine (PubChem CID 173358481) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine.

Molecular Properties

Compound Name3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine
PubChem CID173358481
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine
SMILESCC(C)N.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
XLogP1.50
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine?
The IUPAC name of 3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine (CID 173358481) is 3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine.
What is the SMILES notation for 3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine?
The canonical SMILES for 3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine is CC(C)N.Cc1cc(C(=O)O)sn1.
What is the InChIKey of 3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine?
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-carboxylic acid;propan-2-amine?
3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine has a molecular weight of 202.28 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine is sourced from PubChem (CID 173358481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).