methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C21H24N4O6S2 — CID 93052543

About methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 93052543) has the molecular formula C21H24N4O6S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
• PubChem CID: 93052543
• Molecular Formula: C21H24N4O6S2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.11
• IUPAC Name: methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
• SMILES: CCOc1ccc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(C(=O)OC)n(C)c3)sc2c1
• InChI: InChI=1S/C21H24N4O6S2/c1-4-31-13-7-8-15-18(10-13)32-21(22-15)23-19(26)16-6-5-9-25(16)33(28,29)14-11-17(20(27)30-3)24(2)12-14/h7-8,10-12,16H,4-6,9H2,1-3H3,(H,22,23,26)/t16-/m0/s1
• InChIKey: SLWMKZFWDUBXHB-INIZCTEOSA-N
• XLogP: 2.61
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?

The IUPAC name of methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 93052543) is methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is CCOc1ccc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(C(=O)OC)n(C)c3)sc2c1.

What is the InChIKey of methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?

The InChIKey is SLWMKZFWDUBXHB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O6S2/c1-4-31-13-7-8-15-18(10-13)32-21(22-15)23-19(26)16-6-5-9-25(16)33(28,29)14-11-17(20(27)30-3)24(2)12-14/h7-8,10-12,16H,4-6,9H2,1-3H3,(H,22,23,26)/t16-/m0/s1.

What are the key properties of methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?

methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 93052543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).