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

C9H10N2O3S — CID 66379617

IUPAC2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CC(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C9H10N2O3S/c1-3-7(12)10-5(2)8-11-6(4-15-8)9(13)14/h3-5H,1H2,2H3,(H,10,12)(H,13,14)
InChIKeyGFSFLDIVCBUQPO-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.20
Rot. Bonds4

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

2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379617) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379617
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CC(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C9H10N2O3S/c1-3-7(12)10-5(2)8-11-6(4-15-8)9(13)14/h3-5H,1H2,2H3,(H,10,12)(H,13,14)
InChIKeyGFSFLDIVCBUQPO-UHFFFAOYSA-N
XLogP1.20
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373884
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114264989
2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 16720895
2-[1-[(2-ethoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379813
2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 77135788
2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379246
2-[1-(cycloheptylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373521
2-[1-(pyridin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372975
2-[1-(thiadiazole-5-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66378842
2-[1-[(5-bromopyridine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380991
2-[1-[(4-methylcyclohexyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375442

Frequently Asked Questions

What is the IUPAC name of 2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66379617) is 2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is C=CC(=O)NC(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GFSFLDIVCBUQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-3-7(12)10-5(2)8-11-6(4-15-8)9(13)14/h3-5H,1H2,2H3,(H,10,12)(H,13,14).
What are the key properties of 2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 226.26 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).