N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide

C16H22N2O5S — CID 55822290

IUPACN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide
SMILESCC(C)c1ccc(C(=O)NNC(=O)CC2CCS(=O)(=O)C2)c(O)c1
InChIInChI=1S/C16H22N2O5S/c1-10(2)12-3-4-13(14(19)8-12)16(21)18-17-15(20)7-11-5-6-24(22,23)9-11/h3-4,8,10-11,19H,5-7,9H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyFQODETVGXFRNRP-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.10
Rot. Bonds4

About N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide

N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide (PubChem CID 55822290) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide
PubChem CID55822290
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC NameN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide
SMILESCC(C)c1ccc(C(=O)NNC(=O)CC2CCS(=O)(=O)C2)c(O)c1
InChIInChI=1S/C16H22N2O5S/c1-10(2)12-3-4-13(14(19)8-12)16(21)18-17-15(20)7-11-5-6-24(22,23)9-11/h3-4,8,10-11,19H,5-7,9H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyFQODETVGXFRNRP-UHFFFAOYSA-N
XLogP1.10
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide?
The IUPAC name of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide (CID 55822290) is N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide.
What is the SMILES notation for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide?
The canonical SMILES for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide is CC(C)c1ccc(C(=O)NNC(=O)CC2CCS(=O)(=O)C2)c(O)c1.
What is the InChIKey of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide?
The InChIKey is FQODETVGXFRNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-10(2)12-3-4-13(14(19)8-12)16(21)18-17-15(20)7-11-5-6-24(22,23)9-11/h3-4,8,10-11,19H,5-7,9H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide?
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide has a molecular weight of 354.43 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide is sourced from PubChem (CID 55822290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).