2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C11H14N2O3S — CID 66373116

IUPAC2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCCC(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C11H14N2O3S/c1-2-3-4-9(14)12-6-5-10-13-8(7-17-10)11(15)16/h2,7H,1,3-6H2,(H,12,14)(H,15,16)
InChIKeyAQNKPWIPANWYOA-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.47
Rot. Bonds7

About 2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66373116) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66373116
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCCC(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C11H14N2O3S/c1-2-3-4-9(14)12-6-5-10-13-8(7-17-10)11(15)16/h2,7H,1,3-6H2,(H,12,14)(H,15,16)
InChIKeyAQNKPWIPANWYOA-UHFFFAOYSA-N
XLogP1.47
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-aminopropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374025
2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374838
2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375396
2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 122561182
2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697445
2-[2-[[2-(2-methoxyethylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79291389
2-[2-(2-methylpropoxycarbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373321
2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82154993
2-[2-[[2-(cyclohexen-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373690
2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372953
2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372749
2-[2-[(4-chlorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373281

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66373116) is 2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is C=CCCC(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AQNKPWIPANWYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-2-3-4-9(14)12-6-5-10-13-8(7-17-10)11(15)16/h2,7H,1,3-6H2,(H,12,14)(H,15,16).
What are the key properties of 2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 254.31 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66373116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).