2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C14H16N2O3S — CID 66380398

IUPAC2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)C1CC2C=CC1C2)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H16N2O3S/c1-7(13-16-11(6-20-13)14(18)19)15-12(17)10-5-8-2-3-9(10)4-8/h2-3,6-10H,4-5H2,1H3,(H,15,17)(H,18,19)
InChIKeyRJWQVHGBCVRZLK-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.23
Rot. Bonds4

About 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380398) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380398
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)C1CC2C=CC1C2)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H16N2O3S/c1-7(13-16-11(6-20-13)14(18)19)15-12(17)10-5-8-2-3-9(10)4-8/h2-3,6-10H,4-5H2,1H3,(H,15,17)(H,18,19)
InChIKeyRJWQVHGBCVRZLK-UHFFFAOYSA-N
XLogP2.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.23
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

N-(1-thiophen-2-ylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68595590
2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 104914206
(1R,2R,4S)-N-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98351658
2-[1-[[(2R)-oxolane-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 104855810
ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 71971529
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379617
2-[1-(cycloheptylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373521
2-[1-[(2-amino-2-cyclopropylpropanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379039
(1R,2S,3S,4R)-3-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99773931
2-[1-[3-(cyclopropylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379233
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-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66380398) is 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)C1CC2C=CC1C2)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RJWQVHGBCVRZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-7(13-16-11(6-20-13)14(18)19)15-12(17)10-5-8-2-3-9(10)4-8/h2-3,6-10H,4-5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).