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

C16H18N2O5S — CID 716166

IUPAC(1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(=O)c1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)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)/t8-,9+,10+,11+/m1/s1
InChIKeyKQSYOBQZSYZSAI-RCWTZXSCSA-N
MW350.40 g/mol
LogP2.09
Rot. Bonds5

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

(1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 716166) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID716166
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name(1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(=O)c1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)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)/t8-,9+,10+,11+/m1/s1
InChIKeyKQSYOBQZSYZSAI-RCWTZXSCSA-N
XLogP2.09
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 716166) is (1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOC(=O)c1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)nc1C.
What is the InChIKey of (1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KQSYOBQZSYZSAI-RCWTZXSCSA-N. 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)/t8-,9+,10+,11+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 350.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 716166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).