2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide

C12H15N3O4S — CID 79886178

IUPAC2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide
SMILESCC1(C)C(=O)N(Cc2ccccc2C(=O)NN)S1(=O)=O
InChIInChI=1S/C12H15N3O4S/c1-12(2)11(17)15(20(12,18)19)7-8-5-3-4-6-9(8)10(16)14-13/h3-6H,7,13H2,1-2H3,(H,14,16)
InChIKeyOGVFJUCZPGQKKR-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.26
Rot. Bonds3

About 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide

2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide (PubChem CID 79886178) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide
PubChem CID79886178
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide
SMILESCC1(C)C(=O)N(Cc2ccccc2C(=O)NN)S1(=O)=O
InChIInChI=1S/C12H15N3O4S/c1-12(2)11(17)15(20(12,18)19)7-8-5-3-4-6-9(8)10(16)14-13/h3-6H,7,13H2,1-2H3,(H,14,16)
InChIKeyOGVFJUCZPGQKKR-UHFFFAOYSA-N
XLogP-0.26
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide?
The IUPAC name of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide (CID 79886178) is 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide.
What is the SMILES notation for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide?
The canonical SMILES for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide is CC1(C)C(=O)N(Cc2ccccc2C(=O)NN)S1(=O)=O.
What is the InChIKey of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide?
The InChIKey is OGVFJUCZPGQKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-12(2)11(17)15(20(12,18)19)7-8-5-3-4-6-9(8)10(16)14-13/h3-6H,7,13H2,1-2H3,(H,14,16).
What are the key properties of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide?
2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide has a molecular weight of 297.34 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzohydrazide is sourced from PubChem (CID 79886178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).