5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid

C9H9N3O3S — CID 115424938

IUPAC5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NCc2ccon2)nc1C(=O)O
InChIInChI=1S/C9H9N3O3S/c1-5-7(8(13)14)11-9(16-5)10-4-6-2-3-15-12-6/h2-3H,4H2,1H3,(H,10,11)(H,13,14)
InChIKeyPDIYGZVNPCCNFF-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.75
Rot. Bonds4

About 5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid

5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 115424938) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is 5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID115424938
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NCc2ccon2)nc1C(=O)O
InChIInChI=1S/C9H9N3O3S/c1-5-7(8(13)14)11-9(16-5)10-4-6-2-3-15-12-6/h2-3H,4H2,1H3,(H,10,11)(H,13,14)
InChIKeyPDIYGZVNPCCNFF-UHFFFAOYSA-N
XLogP1.75
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid (CID 115424938) is 5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid is Cc1sc(NCc2ccon2)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is PDIYGZVNPCCNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-5-7(8(13)14)11-9(16-5)10-4-6-2-3-15-12-6/h2-3H,4H2,1H3,(H,10,11)(H,13,14).
What are the key properties of 5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid?
5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 239.26 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115424938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).