(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

C19H16FN7O3S — CID 55993145

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cc(-n2cnnn2)ccc1F)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H16FN7O3S/c20-14-8-7-12(27-11-21-24-25-27)10-15(14)22-19(28)16-5-3-9-26(16)18-13-4-1-2-6-17(13)31(29,30)23-18/h1-2,4,6-8,10-11,16H,3,5,9H2,(H,22,28)/t16-/m0/s1
InChIKeyRQXTWNCQMMYDJK-INIZCTEOSA-N
MW441.45 g/mol
LogP1.35
Rot. Bonds3

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 55993145) has the molecular formula C19H16FN7O3S and a molecular weight of 441.45 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID55993145
Molecular FormulaC19H16FN7O3S
Molecular Weight441.45 g/mol
Exact Mass441.10
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cc(-n2cnnn2)ccc1F)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H16FN7O3S/c20-14-8-7-12(27-11-21-24-25-27)10-15(14)22-19(28)16-5-3-9-26(16)18-13-4-1-2-6-17(13)31(29,30)23-18/h1-2,4,6-8,10-11,16H,3,5,9H2,(H,22,28)/t16-/m0/s1
InChIKeyRQXTWNCQMMYDJK-INIZCTEOSA-N
XLogP1.35
TPSA122.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide (CID 55993145) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide is O=C(Nc1cc(-n2cnnn2)ccc1F)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is RQXTWNCQMMYDJK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16FN7O3S/c20-14-8-7-12(27-11-21-24-25-27)10-15(14)22-19(28)16-5-3-9-26(16)18-13-4-1-2-6-17(13)31(29,30)23-18/h1-2,4,6-8,10-11,16H,3,5,9H2,(H,22,28)/t16-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 441.45 g/mol, XLogP of 1.35, 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-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55993145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).