N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C22H23N3O6S2 — CID 42924794

About N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 42924794) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
• PubChem CID: 42924794
• Molecular Formula: C22H23N3O6S2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.10
• IUPAC Name: N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C12CCC(=O)N1c1ccccc1S2
• InChI: InChI=1S/C22H23N3O6S2/c1-30-18-7-6-15(33(28,29)24-10-12-31-13-11-24)14-16(18)23-21(27)22-9-8-20(26)25(22)17-4-2-3-5-19(17)32-22/h2-7,14H,8-13H2,1H3,(H,23,27)
• InChIKey: CDDPCHZYDKTTGG-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?

The IUPAC name of N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 42924794) is N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

What is the SMILES notation for N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?

The canonical SMILES for N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C12CCC(=O)N1c1ccccc1S2.

What is the InChIKey of N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?

The InChIKey is CDDPCHZYDKTTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-30-18-7-6-15(33(28,29)24-10-12-31-13-11-24)14-16(18)23-21(27)22-9-8-20(26)25(22)17-4-2-3-5-19(17)32-22/h2-7,14H,8-13H2,1H3,(H,23,27).

What are the key properties of N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?

N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 42924794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).