(2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H19ClN2O4S2 — CID 6602300

About (2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 6602300) has the molecular formula C18H19ClN2O4S2 and a molecular weight of 426.95 g/mol. Its IUPAC name is (2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 6602300
• Molecular Formula: C18H19ClN2O4S2
• Molecular Weight: 426.95 g/mol
• Exact Mass: 426.05
• IUPAC Name: (2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CS/C(=C/c1ccccc1Cl)C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O
• InChI: InChI=1S/C18H19ClN2O4S2/c1-18(2)13(17(24)25)21-15(23)12(16(21)27-18)20-14(22)11(26-3)8-9-6-4-5-7-10(9)19/h4-8,12-13,16H,1-3H3,(H,20,22)(H,24,25)/b11-8+/t12-,13+,16-/m0/s1
• InChIKey: JMPBVHMOUZNISA-ZMHKHSPXSA-N
• XLogP: 2.68
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.95
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 6602300) is (2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CS/C(=C/c1ccccc1Cl)C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O.

What is the InChIKey of (2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is JMPBVHMOUZNISA-ZMHKHSPXSA-N. The full InChI is InChI=1S/C18H19ClN2O4S2/c1-18(2)13(17(24)25)21-15(23)12(16(21)27-18)20-14(22)11(26-3)8-9-6-4-5-7-10(9)19/h4-8,12-13,16H,1-3H3,(H,20,22)(H,24,25)/b11-8+/t12-,13+,16-/m0/s1.

What are the key properties of (2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 426.95 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 6602300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).