N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide

C21H22N4O5S2 — CID 24634893

IUPACN'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESO=C(CC1Sc2ccccc2NC1=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H22N4O5S2/c26-19(13-18-21(28)22-16-5-1-2-6-17(16)31-18)23-24-20(27)14-7-9-15(10-8-14)32(29,30)25-11-3-4-12-25/h1-2,5-10,18H,3-4,11-13H2,(H,22,28)(H,23,26)(H,24,27)
InChIKeyLYYZBPSNGRNIOV-UHFFFAOYSA-N
MW474.56 g/mol
LogP1.74
Rot. Bonds5

About N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide

N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide (PubChem CID 24634893) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
PubChem CID24634893
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC NameN'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESO=C(CC1Sc2ccccc2NC1=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H22N4O5S2/c26-19(13-18-21(28)22-16-5-1-2-6-17(16)31-18)23-24-20(27)14-7-9-15(10-8-14)32(29,30)25-11-3-4-12-25/h1-2,5-10,18H,3-4,11-13H2,(H,22,28)(H,23,26)(H,24,27)
InChIKeyLYYZBPSNGRNIOV-UHFFFAOYSA-N
XLogP1.74
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3,5-bis(trifluoromethyl)benzohydrazide
CID 2820248
N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 51724566
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4853018
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide
CID 7775150
N'-[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]benzohydrazide
CID 27350767
N'-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 9327417
N-cyclopentyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700634
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29169317
N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 18557291
2,5-dimethyl-N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]furan-3-carbohydrazide
CID 4787467
N-ethyl-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzamide
CID 55867373

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The IUPAC name of N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide (CID 24634893) is N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide.
What is the SMILES notation for N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The canonical SMILES for N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide is O=C(CC1Sc2ccccc2NC1=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The InChIKey is LYYZBPSNGRNIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c26-19(13-18-21(28)22-16-5-1-2-6-17(16)31-18)23-24-20(27)14-7-9-15(10-8-14)32(29,30)25-11-3-4-12-25/h1-2,5-10,18H,3-4,11-13H2,(H,22,28)(H,23,26)(H,24,27).
What are the key properties of N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide has a molecular weight of 474.56 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide is sourced from PubChem (CID 24634893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).