5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid

C12H17N3O4S — CID 18550456

IUPAC5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid
SMILESCC(C)=CCOc1nsc(NC(=O)N(C)C)c1C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-7(2)5-6-19-9-8(11(16)17)10(20-14-9)13-12(18)15(3)4/h5H,6H2,1-4H3,(H,13,18)(H,16,17)
InChIKeyFHZDTJMJKCNKNX-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.28
Rot. Bonds5

About 5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid

5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid (PubChem CID 18550456) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid
PubChem CID18550456
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid
SMILESCC(C)=CCOc1nsc(NC(=O)N(C)C)c1C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-7(2)5-6-19-9-8(11(16)17)10(20-14-9)13-12(18)15(3)4/h5H,6H2,1-4H3,(H,13,18)(H,16,17)
InChIKeyFHZDTJMJKCNKNX-UHFFFAOYSA-N
XLogP2.28
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid (CID 18550456) is 5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid is CC(C)=CCOc1nsc(NC(=O)N(C)C)c1C(=O)O.
What is the InChIKey of 5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid?
The InChIKey is FHZDTJMJKCNKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7(2)5-6-19-9-8(11(16)17)10(20-14-9)13-12(18)15(3)4/h5H,6H2,1-4H3,(H,13,18)(H,16,17).
What are the key properties of 5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid?
5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylcarbamoylamino)-3-(3-methylbut-2-enoxy)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).