1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C26H23N5O4S — CID 67296892

About 1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 67296892) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is 1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 67296892
• Molecular Formula: C26H23N5O4S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.15
• IUPAC Name: 1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2nc3ccccc3s2)CN1)C(=O)O
• InChI: InChI=1S/C26H23N5O4S/c1-2-14-12-26(14,25(33)34)31-22(32)19-11-15(13-27-19)35-23-21(28-16-7-3-4-8-17(16)29-23)24-30-18-9-5-6-10-20(18)36-24/h2-10,14-15,19,27H,1,11-13H2,(H,31,32)(H,33,34)/t14?,15-,19+,26?/m1/s1
• InChIKey: KIGCRLKNHANCKB-KXJXOEGHSA-N
• XLogP: 3.16
• TPSA: 126.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 67296892) is 1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2nc3ccccc3s2)CN1)C(=O)O.

What is the InChIKey of 1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is KIGCRLKNHANCKB-KXJXOEGHSA-N. The full InChI is InChI=1S/C26H23N5O4S/c1-2-14-12-26(14,25(33)34)31-22(32)19-11-15(13-27-19)35-23-21(28-16-7-3-4-8-17(16)29-23)24-30-18-9-5-6-10-20(18)36-24/h2-10,14-15,19,27H,1,11-13H2,(H,31,32)(H,33,34)/t14?,15-,19+,26?/m1/s1.

What are the key properties of 1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 501.57 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,4R)-4-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67296892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).