methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H26N3O3S+ — CID 9135634

About methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9135634) has the molecular formula C22H26N3O3S+ and a molecular weight of 412.54 g/mol. Its IUPAC name is methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 9135634
• Molecular Formula: C22H26N3O3S+
• Molecular Weight: 412.54 g/mol
• Exact Mass: 412.17
• IUPAC Name: methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCCC[C@H]2c2nc3ccccc3s2)c1C
• InChI: InChI=1S/C22H25N3O3S/c1-13-19(22(27)28-3)14(2)23-20(13)17(26)12-25-11-7-6-9-16(25)21-24-15-8-4-5-10-18(15)29-21/h4-5,8,10,16,23H,6-7,9,11-12H2,1-3H3/p+1/t16-/m0/s1
• InChIKey: IVNRDZQXHNBZCL-INIZCTEOSA-O
• XLogP: 3.02
• TPSA: 76.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.54
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9135634) is methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C[NH+]2CCCC[C@H]2c2nc3ccccc3s2)c1C.

What is the InChIKey of methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is IVNRDZQXHNBZCL-INIZCTEOSA-O. The full InChI is InChI=1S/C22H25N3O3S/c1-13-19(22(27)28-3)14(2)23-20(13)17(26)12-25-11-7-6-9-16(25)21-24-15-8-4-5-10-18(15)29-21/h4-5,8,10,16,23H,6-7,9,11-12H2,1-3H3/p+1/t16-/m0/s1.

What are the key properties of methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 412.54 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9135634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).