(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide

C19H17FN4O4S — CID 55943733

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)c1ccccc1F
InChIInChI=1S/C19H17FN4O4S/c20-14-8-3-1-6-12(14)18(25)21-22-19(26)15-9-5-11-24(15)17-13-7-2-4-10-16(13)29(27,28)23-17/h1-4,6-8,10,15H,5,9,11H2,(H,21,25)(H,22,26)/t15-/m0/s1
InChIKeyKPHBTWQVFOVPKQ-HNNXBMFYSA-N
MW416.43 g/mol
LogP1.20
Rot. Bonds2

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide (PubChem CID 55943733) has the molecular formula C19H17FN4O4S and a molecular weight of 416.43 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide
PubChem CID55943733
Molecular FormulaC19H17FN4O4S
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)c1ccccc1F
InChIInChI=1S/C19H17FN4O4S/c20-14-8-3-1-6-12(14)18(25)21-22-19(26)15-9-5-11-24(15)17-13-7-2-4-10-16(13)29(27,28)23-17/h1-4,6-8,10,15H,5,9,11H2,(H,21,25)(H,22,26)/t15-/m0/s1
InChIKeyKPHBTWQVFOVPKQ-HNNXBMFYSA-N
XLogP1.20
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-fluorobenzoyl)pyrrolidine-2-carbohydrazide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide (CID 55943733) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide is O=C(NNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)c1ccccc1F.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide?
The InChIKey is KPHBTWQVFOVPKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17FN4O4S/c20-14-8-3-1-6-12(14)18(25)21-22-19(26)15-9-5-11-24(15)17-13-7-2-4-10-16(13)29(27,28)23-17/h1-4,6-8,10,15H,5,9,11H2,(H,21,25)(H,22,26)/t15-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide has a molecular weight of 416.43 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N'-(2-fluorobenzoyl)pyrrolidine-2-carbohydrazide is sourced from PubChem (CID 55943733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).