N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide

C12H16N2O5S — CID 95916046

IUPACN'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NN[C@H]2CS(=O)(=O)C[C@H]2O)cc1
InChIInChI=1S/C12H16N2O5S/c1-19-9-4-2-8(3-5-9)12(16)14-13-10-6-20(17,18)7-11(10)15/h2-5,10-11,13,15H,6-7H2,1H3,(H,14,16)/t10-,11+/m0/s1
InChIKeyCMZAXTFKZWPKRK-WDEREUQCSA-N
MW300.34 g/mol
LogP-0.91
Rot. Bonds4

About N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide

N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide (PubChem CID 95916046) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide
PubChem CID95916046
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NN[C@H]2CS(=O)(=O)C[C@H]2O)cc1
InChIInChI=1S/C12H16N2O5S/c1-19-9-4-2-8(3-5-9)12(16)14-13-10-6-20(17,18)7-11(10)15/h2-5,10-11,13,15H,6-7H2,1H3,(H,14,16)/t10-,11+/m0/s1
InChIKeyCMZAXTFKZWPKRK-WDEREUQCSA-N
XLogP-0.91
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
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-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
(1S,6R)-6-[[(4-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 842393
1-N',4-N'-bis(4-methoxybenzoyl)butanedihydrazide
CID 3140699
4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795312
N'-(benzenesulfonyl)-4-methoxybenzohydrazide
CID 795528
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
N'-(4-methoxybenzoyl)-4-pyrrol-1-ylbenzohydrazide
CID 24536054
N-[(3S)-2-hydroxyoxolan-3-yl]-4-methoxybenzamide
CID 146504792
N-[(1S,3S)-3-hydroxycyclohexyl]-4-methoxybenzamide
CID 95983830
[4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
CID 3554306
(1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11889840
2-N',6-N'-bis(4-methoxybenzoyl)pyridine-2,6-dicarbohydrazide
CID 43070155

Frequently Asked Questions

What is the IUPAC name of N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide (CID 95916046) is N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide is COc1ccc(C(=O)NN[C@H]2CS(=O)(=O)C[C@H]2O)cc1.
What is the InChIKey of N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide?
The InChIKey is CMZAXTFKZWPKRK-WDEREUQCSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-19-9-4-2-8(3-5-9)12(16)14-13-10-6-20(17,18)7-11(10)15/h2-5,10-11,13,15H,6-7H2,1H3,(H,14,16)/t10-,11+/m0/s1.
What are the key properties of N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide?
N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide has a molecular weight of 300.34 g/mol, XLogP of -0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide is sourced from PubChem (CID 95916046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).