4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide

C22H21N3O6S — CID 36750167

IUPAC4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)NNC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21N3O6S/c26-19(11-15-9-10-32(30,31)13-15)23-24-20(27)16-7-5-14(6-8-16)12-25-21(28)17-3-1-2-4-18(17)22(25)29/h1-8,15H,9-13H2,(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeyPTOGVFYPRYXDCO-HNNXBMFYSA-N
MW455.49 g/mol
LogP1.07
Rot. Bonds5

About 4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide

4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide (PubChem CID 36750167) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
PubChem CID36750167
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)NNC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21N3O6S/c26-19(11-15-9-10-32(30,31)13-15)23-24-20(27)16-7-5-14(6-8-16)12-25-21(28)17-3-1-2-4-18(17)22(25)29/h1-8,15H,9-13H2,(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeyPTOGVFYPRYXDCO-HNNXBMFYSA-N
XLogP1.07
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-5-(2-fluorophenyl)furan-2-carbohydrazide
CID 8940082
2-benzoyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938591
2-benzoyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938593
tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate
CID 8940312
3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide
CID 46464008
3-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938641
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
CID 8939553
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940088
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940091
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide
CID 8938684
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 46463544

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide (CID 36750167) is 4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide is O=C(C[C@@H]1CCS(=O)(=O)C1)NNC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide?
The InChIKey is PTOGVFYPRYXDCO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c26-19(11-15-9-10-32(30,31)13-15)23-24-20(27)16-7-5-14(6-8-16)12-25-21(28)17-3-1-2-4-18(17)22(25)29/h1-8,15H,9-13H2,(H,23,26)(H,24,27)/t15-/m0/s1.
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide?
4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide has a molecular weight of 455.49 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide is sourced from PubChem (CID 36750167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).