N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C15H18N2O6S — CID 46463544

IUPACN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(CC1CCS(=O)(=O)C1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H18N2O6S/c18-14(7-10-3-6-24(20,21)9-10)16-17-15(19)11-1-2-12-13(8-11)23-5-4-22-12/h1-2,8,10H,3-7,9H2,(H,16,18)(H,17,19)
InChIKeyQHIPGHJKPWJACM-UHFFFAOYSA-N
MW354.38 g/mol
LogP0.04
Rot. Bonds3

About N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 46463544) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID46463544
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC NameN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(CC1CCS(=O)(=O)C1)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H18N2O6S/c18-14(7-10-3-6-24(20,21)9-10)16-17-15(19)11-1-2-12-13(8-11)23-5-4-22-12/h1-2,8,10H,3-7,9H2,(H,16,18)(H,17,19)
InChIKeyQHIPGHJKPWJACM-UHFFFAOYSA-N
XLogP0.04
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.04
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'-[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]-4-phenylbenzohydrazide
CID 42888277
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide
CID 8938684
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682
N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275355
N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide
CID 43070329
4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide
CID 8938936
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 46463544) is N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(CC1CCS(=O)(=O)C1)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is QHIPGHJKPWJACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c18-14(7-10-3-6-24(20,21)9-10)16-17-15(19)11-1-2-12-13(8-11)23-5-4-22-12/h1-2,8,10H,3-7,9H2,(H,16,18)(H,17,19).
What are the key properties of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 354.38 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 46463544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).