(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

C20H19N7O3S — CID 55938853

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 55938853) has the molecular formula C20H19N7O3S and a molecular weight of 437.49 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 55938853
• Molecular Formula: C20H19N7O3S
• Molecular Weight: 437.49 g/mol
• Exact Mass: 437.13
• IUPAC Name: (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1-n1cnnn1
• InChI: InChI=1S/C20H19N7O3S/c1-13-8-9-14(11-17(13)27-12-21-24-25-27)22-20(28)16-6-4-10-26(16)19-15-5-2-3-7-18(15)31(29,30)23-19/h2-3,5,7-9,11-12,16H,4,6,10H2,1H3,(H,22,28)/t16-/m0/s1
• InChIKey: XAVWAEINYVEWHC-INIZCTEOSA-N
• XLogP: 1.52
• TPSA: 122.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.49
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide (CID 55938853) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1-n1cnnn1.

What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is XAVWAEINYVEWHC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N7O3S/c1-13-8-9-14(11-17(13)27-12-21-24-25-27)22-20(28)16-6-4-10-26(16)19-15-5-2-3-7-18(15)31(29,30)23-19/h2-3,5,7-9,11-12,16H,4,6,10H2,1H3,(H,22,28)/t16-/m0/s1.

What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 437.49 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55938853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).