N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide

C19H20N2O5S — CID 8938684

IUPACN'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)NNC(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H20N2O5S/c22-18(11-14-9-10-27(24,25)13-14)20-21-19(23)15-5-4-8-17(12-15)26-16-6-2-1-3-7-16/h1-8,12,14H,9-11,13H2,(H,20,22)(H,21,23)/t14-/m1/s1
InChIKeyICHJZYWDEGPWKW-CQSZACIVSA-N
MW388.44 g/mol
LogP2.06
Rot. Bonds5

About N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide

N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide (PubChem CID 8938684) has the molecular formula C19H20N2O5S and a molecular weight of 388.44 g/mol. Its IUPAC name is N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide
PubChem CID8938684
Molecular FormulaC19H20N2O5S
Molecular Weight388.44 g/mol
Exact Mass388.11
IUPAC NameN'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)NNC(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H20N2O5S/c22-18(11-14-9-10-27(24,25)13-14)20-21-19(23)15-5-4-8-17(12-15)26-16-6-2-1-3-7-16/h1-8,12,14H,9-11,13H2,(H,20,22)(H,21,23)/t14-/m1/s1
InChIKeyICHJZYWDEGPWKW-CQSZACIVSA-N
XLogP2.06
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.06
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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Related Compounds

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
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide
CID 8939941
(E)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(3-phenoxyphenyl)prop-2-enehydrazide
CID 8939937
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
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
N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-3-phenoxybenzamide
CID 51417817
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-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 46463544
N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide
CID 43070329

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide?
The IUPAC name of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide (CID 8938684) is N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide.
What is the SMILES notation for N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide?
The canonical SMILES for N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide is O=C(C[C@H]1CCS(=O)(=O)C1)NNC(=O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide?
The InChIKey is ICHJZYWDEGPWKW-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-18(11-14-9-10-27(24,25)13-14)20-21-19(23)15-5-4-8-17(12-15)26-16-6-2-1-3-7-16/h1-8,12,14H,9-11,13H2,(H,20,22)(H,21,23)/t14-/m1/s1.
What are the key properties of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide?
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide has a molecular weight of 388.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide is sourced from PubChem (CID 8938684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).