[2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C19H15BrN2O4S — CID 2684752

About [2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 2684752) has the molecular formula C19H15BrN2O4S and a molecular weight of 447.31 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
• PubChem CID: 2684752
• Molecular Formula: C19H15BrN2O4S
• Molecular Weight: 447.31 g/mol
• Exact Mass: 445.99
• IUPAC Name: [2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
• SMILES: O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)Nc1ccc(Br)cc1
• InChI: InChI=1S/C19H15BrN2O4S/c20-12-5-7-13(8-6-12)21-16(23)11-26-18(25)19-10-9-17(24)22(19)14-3-1-2-4-15(14)27-19/h1-8H,9-11H2,(H,21,23)/t19-/m1/s1
• InChIKey: IJAFHGJKAINHHJ-LJQANCHMSA-N
• XLogP: 3.56
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.31
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?

The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 2684752) is [2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?

The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)Nc1ccc(Br)cc1.

What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?

The InChIKey is IJAFHGJKAINHHJ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H15BrN2O4S/c20-12-5-7-13(8-6-12)21-16(23)11-26-18(25)19-10-9-17(24)22(19)14-3-1-2-4-15(14)27-19/h1-8H,9-11H2,(H,21,23)/t19-/m1/s1.

What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?

[2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 447.31 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 2684752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).