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

C9H9N3O3S — CID 81173910

IUPAC3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCc2ccon2)c1C(=O)O
InChIInChI=1S/C9H9N3O3S/c1-5-7(9(13)14)8(16-12-5)10-4-6-2-3-15-11-6/h2-3,10H,4H2,1H3,(H,13,14)
InChIKeyVVBUVRHSSVIHDS-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.75
Rot. Bonds4

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

3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 81173910) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID81173910
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCc2ccon2)c1C(=O)O
InChIInChI=1S/C9H9N3O3S/c1-5-7(9(13)14)8(16-12-5)10-4-6-2-3-15-11-6/h2-3,10H,4H2,1H3,(H,13,14)
InChIKeyVVBUVRHSSVIHDS-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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Related Compounds

3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79401986
3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile
CID 81173430
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402383
3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid
CID 79402917
5-methyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylic acid
CID 115424938
5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397195
3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79402452
4-(1,2-oxazol-3-ylmethylamino)benzoic acid
CID 81178228
3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79401995
5-(1,2-oxazol-3-ylmethylamino)furan-2-carboxylic acid
CID 81177327
2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid
CID 82820653
5-[2-(dimethylamino)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402590

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid (CID 81173910) is 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid is Cc1nsc(NCc2ccon2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is VVBUVRHSSVIHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-5-7(9(13)14)8(16-12-5)10-4-6-2-3-15-11-6/h2-3,10H,4H2,1H3,(H,13,14).
What are the key properties of 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-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 3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 81173910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).