4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide

C13H14ClFN2O4S — CID 8940194

IUPAC4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)NNC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H14ClFN2O4S/c14-9-1-2-10(11(15)6-9)13(19)17-16-12(18)5-8-3-4-22(20,21)7-8/h1-2,6,8H,3-5,7H2,(H,16,18)(H,17,19)/t8-/m1/s1
InChIKeyZRIYWMNVFHODEY-MRVPVSSYSA-N
MW348.78 g/mol
LogP1.06
Rot. Bonds3

About 4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide

4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide (PubChem CID 8940194) has the molecular formula C13H14ClFN2O4S and a molecular weight of 348.78 g/mol. Its IUPAC name is 4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide
PubChem CID8940194
Molecular FormulaC13H14ClFN2O4S
Molecular Weight348.78 g/mol
Exact Mass348.03
IUPAC Name4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)NNC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H14ClFN2O4S/c14-9-1-2-10(11(15)6-9)13(19)17-16-12(18)5-8-3-4-22(20,21)7-8/h1-2,6,8H,3-5,7H2,(H,16,18)(H,17,19)/t8-/m1/s1
InChIKeyZRIYWMNVFHODEY-MRVPVSSYSA-N
XLogP1.06
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide?
The IUPAC name of 4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide (CID 8940194) is 4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide.
What is the SMILES notation for 4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide?
The canonical SMILES for 4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide is O=C(C[C@H]1CCS(=O)(=O)C1)NNC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide?
The InChIKey is ZRIYWMNVFHODEY-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4S/c14-9-1-2-10(11(15)6-9)13(19)17-16-12(18)5-8-3-4-22(20,21)7-8/h1-2,6,8H,3-5,7H2,(H,16,18)(H,17,19)/t8-/m1/s1.
What are the key properties of 4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide?
4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide has a molecular weight of 348.78 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide is sourced from PubChem (CID 8940194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).