2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid

C9H10N2O3S — CID 116697445

IUPAC2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid
SMILESC=CCCNC(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C9H10N2O3S/c1-2-3-4-10-7(12)8-11-6(5-15-8)9(13)14/h2,5H,1,3-4H2,(H,10,12)(H,13,14)
InChIKeyODAYPJBYZAJQTG-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.15
Rot. Bonds5

About 2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid

2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 116697445) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid
PubChem CID116697445
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid
SMILESC=CCCNC(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C9H10N2O3S/c1-2-3-4-10-7(12)8-11-6(5-15-8)9(13)14/h2,5H,1,3-4H2,(H,10,12)(H,13,14)
InChIKeyODAYPJBYZAJQTG-UHFFFAOYSA-N
XLogP1.15
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697444
2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696775
2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697479
2-[[2-oxo-2-(propylamino)ethyl]carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696716
2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373116
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697089
2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697423
2-(3-morpholin-4-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696602
2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 106406123
2-(2-pyridin-3-ylethylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696744
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 106106169
2-(thiophen-2-ylmethylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696608

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid (CID 116697445) is 2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid is C=CCCNC(=O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is ODAYPJBYZAJQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-2-3-4-10-7(12)8-11-6(5-15-8)9(13)14/h2,5H,1,3-4H2,(H,10,12)(H,13,14).
What are the key properties of 2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 226.26 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).