3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H16N2O3S — CID 61281202

IUPAC3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ncc(CNC(=O)C2C3C=CC(C3)C2C(=O)O)s1
InChIInChI=1S/C14H16N2O3S/c1-7-15-5-10(20-7)6-16-13(17)11-8-2-3-9(4-8)12(11)14(18)19/h2-3,5,8-9,11-12H,4,6H2,1H3,(H,16,17)(H,18,19)
InChIKeySRALSGOHWVDXDF-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.59
Rot. Bonds4

About 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 61281202) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID61281202
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ncc(CNC(=O)C2C3C=CC(C3)C2C(=O)O)s1
InChIInChI=1S/C14H16N2O3S/c1-7-15-5-10(20-7)6-16-13(17)11-8-2-3-9(4-8)12(11)14(18)19/h2-3,5,8-9,11-12H,4,6H2,1H3,(H,16,17)(H,18,19)
InChIKeySRALSGOHWVDXDF-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 61281202) is 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ncc(CNC(=O)C2C3C=CC(C3)C2C(=O)O)s1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SRALSGOHWVDXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-7-15-5-10(20-7)6-16-13(17)11-8-2-3-9(4-8)12(11)14(18)19/h2-3,5,8-9,11-12H,4,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 61281202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).