3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H24N2O3S — CID 102554466

IUPAC3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H24N2O3S/c1-9(16-20-12(8-24-16)18(2,3)4)19-15(21)13-10-5-6-11(7-10)14(13)17(22)23/h5-6,8-11,13-14H,7H2,1-4H3,(H,19,21)(H,22,23)
InChIKeySKVKXMMKOIRSNH-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.14
Rot. Bonds4

About 3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 102554466) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID102554466
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H24N2O3S/c1-9(16-20-12(8-24-16)18(2,3)4)19-15(21)13-10-5-6-11(7-10)14(13)17(22)23/h5-6,8-11,13-14H,7H2,1-4H3,(H,19,21)(H,22,23)
InChIKeySKVKXMMKOIRSNH-UHFFFAOYSA-N
XLogP3.14
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 102554466) is 3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1nc(C(C)(C)C)cs1.
What is the InChIKey of 3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SKVKXMMKOIRSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-9(16-20-12(8-24-16)18(2,3)4)19-15(21)13-10-5-6-11(7-10)14(13)17(22)23/h5-6,8-11,13-14H,7H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 348.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 102554466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).