3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid

C8H10N2O2S — CID 16767889

IUPAC3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid
SMILESC=CCNc1snc(C)c1C(=O)O
InChIInChI=1S/C8H10N2O2S/c1-3-4-9-7-6(8(11)12)5(2)10-13-7/h3,9H,1,4H2,2H3,(H,11,12)
InChIKeyJKLBOXDTBHLQNP-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.75
Rot. Bonds4

About 3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid

3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 16767889) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID16767889
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid
SMILESC=CCNc1snc(C)c1C(=O)O
InChIInChI=1S/C8H10N2O2S/c1-3-4-9-7-6(8(11)12)5(2)10-13-7/h3,9H,1,4H2,2H3,(H,11,12)
InChIKeyJKLBOXDTBHLQNP-UHFFFAOYSA-N
XLogP1.75
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid (CID 16767889) is 3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid is C=CCNc1snc(C)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is JKLBOXDTBHLQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-3-4-9-7-6(8(11)12)5(2)10-13-7/h3,9H,1,4H2,2H3,(H,11,12).
What are the key properties of 3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 198.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 16767889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).