N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide

C20H21N3O5S2 — CID 56567210

IUPACN'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide
SMILESCS(=O)(=O)c1ccc(C(=O)NNC(=O)CCC(=O)N2CCSc3ccccc32)cc1
InChIInChI=1S/C20H21N3O5S2/c1-30(27,28)15-8-6-14(7-9-15)20(26)22-21-18(24)10-11-19(25)23-12-13-29-17-5-3-2-4-16(17)23/h2-9H,10-13H2,1H3,(H,21,24)(H,22,26)
InChIKeyCMURLRAIWQDHOF-UHFFFAOYSA-N
MW447.54 g/mol
LogP1.77
Rot. Bonds5

About N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide

N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide (PubChem CID 56567210) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide
PubChem CID56567210
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC NameN'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide
SMILESCS(=O)(=O)c1ccc(C(=O)NNC(=O)CCC(=O)N2CCSc3ccccc32)cc1
InChIInChI=1S/C20H21N3O5S2/c1-30(27,28)15-8-6-14(7-9-15)20(26)22-21-18(24)10-11-19(25)23-12-13-29-17-5-3-2-4-16(17)23/h2-9H,10-13H2,1H3,(H,21,24)(H,22,26)
InChIKeyCMURLRAIWQDHOF-UHFFFAOYSA-N
XLogP1.77
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.77
H-Bond Donors ≤ 52
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'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 56562441
N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide
CID 56562249
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
CID 56560525
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2-ethylphenoxy)acetyl]-4-oxobutanehydrazide
CID 56564420
N-(2-amino-2-oxoethyl)-4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]benzamide
CID 56562773
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(2,4-dimethylanilino)acetyl]-4-oxobutanehydrazide
CID 56564819
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide
CID 56562120
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
N-[1-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 56565021
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[1-(3-sulfamoylphenyl)ethyl]butanamide
CID 56562277

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide?
The IUPAC name of N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide (CID 56567210) is N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide.
What is the SMILES notation for N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide?
The canonical SMILES for N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide is CS(=O)(=O)c1ccc(C(=O)NNC(=O)CCC(=O)N2CCSc3ccccc32)cc1.
What is the InChIKey of N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide?
The InChIKey is CMURLRAIWQDHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-30(27,28)15-8-6-14(7-9-15)20(26)22-21-18(24)10-11-19(25)23-12-13-29-17-5-3-2-4-16(17)23/h2-9H,10-13H2,1H3,(H,21,24)(H,22,26).
What are the key properties of N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide?
N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide has a molecular weight of 447.54 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-4-methylsulfonylbenzohydrazide is sourced from PubChem (CID 56567210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).