N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C18H18N2O5S — CID 3920151

IUPACN'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCOc1cc(SC)ccc1C(=O)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H18N2O5S/c1-23-15-9-11(26-2)7-8-12(15)17(21)19-20-18(22)16-10-24-13-5-3-4-6-14(13)25-16/h3-9,16H,10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyUPACXODVWOQRJW-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.02
Rot. Bonds4

About N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 3920151) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID3920151
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC NameN'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCOc1cc(SC)ccc1C(=O)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H18N2O5S/c1-23-15-9-11(26-2)7-8-12(15)17(21)19-20-18(22)16-10-24-13-5-3-4-6-14(13)25-16/h3-9,16H,10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyUPACXODVWOQRJW-UHFFFAOYSA-N
XLogP2.02
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 3920151) is N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is COc1cc(SC)ccc1C(=O)NNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is UPACXODVWOQRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-23-15-9-11(26-2)7-8-12(15)17(21)19-20-18(22)16-10-24-13-5-3-4-6-14(13)25-16/h3-9,16H,10H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 374.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 3920151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).