N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C20H18BrN3O3S — CID 16573706

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 16573706) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
• PubChem CID: 16573706
• Molecular Formula: C20H18BrN3O3S
• Molecular Weight: 460.35 g/mol
• Exact Mass: 459.03
• IUPAC Name: N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
• SMILES: Cc1cc(Br)ccc1NC(=O)CNC(=O)C12CCC(=O)N1c1ccccc1S2
• InChI: InChI=1S/C20H18BrN3O3S/c1-12-10-13(21)6-7-14(12)23-17(25)11-22-19(27)20-9-8-18(26)24(20)15-4-2-3-5-16(15)28-20/h2-7,10H,8-9,11H2,1H3,(H,22,27)(H,23,25)
• InChIKey: HEVQFBYUODSUPV-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.35
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?

The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 16573706) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?

The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)C12CCC(=O)N1c1ccccc1S2.

What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?

The InChIKey is HEVQFBYUODSUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c1-12-10-13(21)6-7-14(12)23-17(25)11-22-19(27)20-9-8-18(26)24(20)15-4-2-3-5-16(15)28-20/h2-7,10H,8-9,11H2,1H3,(H,22,27)(H,23,25).

What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 460.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 16573706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).