3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H17N2O5S- — CID 73129449

IUPAC3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2C3C=CC(C3)C2C(=O)[O-])nc1C
InChIInChI=1S/C16H18N2O5S/c1-3-23-15(22)12-7(2)17-16(24-12)18-13(19)10-8-4-5-9(6-8)11(10)14(20)21/h4-5,8-11H,3,6H2,1-2H3,(H,20,21)(H,17,18,19)/p-1
InChIKeyKQSYOBQZSYZSAI-UHFFFAOYSA-M
MW349.39 g/mol
LogP0.75
Rot. Bonds5

About 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 73129449) has the molecular formula C16H17N2O5S- and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID73129449
Molecular FormulaC16H17N2O5S-
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC Name3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2C3C=CC(C3)C2C(=O)[O-])nc1C
InChIInChI=1S/C16H18N2O5S/c1-3-23-15(22)12-7(2)17-16(24-12)18-13(19)10-8-4-5-9(6-8)11(10)14(20)21/h4-5,8-11H,3,6H2,1-2H3,(H,20,21)(H,17,18,19)/p-1
InChIKeyKQSYOBQZSYZSAI-UHFFFAOYSA-M
XLogP0.75
TPSA108.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 73129449) is 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C2C3C=CC(C3)C2C(=O)[O-])nc1C.
What is the InChIKey of 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KQSYOBQZSYZSAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N2O5S/c1-3-23-15(22)12-7(2)17-16(24-12)18-13(19)10-8-4-5-9(6-8)11(10)14(20)21/h4-5,8-11H,3,6H2,1-2H3,(H,20,21)(H,17,18,19)/p-1.
What are the key properties of 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 73129449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).