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

C19H24N4O4S — CID 11939225

IUPAC(2S)-N'-(cyclohexanecarbonyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)C1CCCCC1
InChIInChI=1S/C19H24N4O4S/c24-18(13-7-2-1-3-8-13)20-21-19(25)15-10-6-12-23(15)17-14-9-4-5-11-16(14)28(26,27)22-17/h4-5,9,11,13,15H,1-3,6-8,10,12H2,(H,20,24)(H,21,25)/t15-/m0/s1
InChIKeyONEVBHGCQPZQQV-HNNXBMFYSA-N
MW404.49 g/mol
LogP1.33
Rot. Bonds2

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

(2S)-N'-(cyclohexanecarbonyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbohydrazide (PubChem CID 11939225) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is (2S)-N'-(cyclohexanecarbonyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbohydrazide.

Molecular Properties

Compound Name(2S)-N'-(cyclohexanecarbonyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbohydrazide
PubChem CID11939225
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name(2S)-N'-(cyclohexanecarbonyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)C1CCCCC1
InChIInChI=1S/C19H24N4O4S/c24-18(13-7-2-1-3-8-13)20-21-19(25)15-10-6-12-23(15)17-14-9-4-5-11-16(14)28(26,27)22-17/h4-5,9,11,13,15H,1-3,6-8,10,12H2,(H,20,24)(H,21,25)/t15-/m0/s1
InChIKeyONEVBHGCQPZQQV-HNNXBMFYSA-N
XLogP1.33
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.33
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)-N'-(cyclohexanecarbonyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbohydrazide?
The IUPAC name of (2S)-N'-(cyclohexanecarbonyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbohydrazide (CID 11939225) is (2S)-N'-(cyclohexanecarbonyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbohydrazide.
What is the SMILES notation for (2S)-N'-(cyclohexanecarbonyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbohydrazide?
The canonical SMILES for (2S)-N'-(cyclohexanecarbonyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbohydrazide is O=C(NNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)C1CCCCC1.
What is the InChIKey of (2S)-N'-(cyclohexanecarbonyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbohydrazide?
The InChIKey is ONEVBHGCQPZQQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c24-18(13-7-2-1-3-8-13)20-21-19(25)15-10-6-12-23(15)17-14-9-4-5-11-16(14)28(26,27)22-17/h4-5,9,11,13,15H,1-3,6-8,10,12H2,(H,20,24)(H,21,25)/t15-/m0/s1.
What are the key properties of (2S)-N'-(cyclohexanecarbonyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbohydrazide?
(2S)-N'-(cyclohexanecarbonyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbohydrazide has a molecular weight of 404.49 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-(cyclohexanecarbonyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbohydrazide is sourced from PubChem (CID 11939225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).