(3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide

C15H17FN2O5S — CID 9082396

IUPAC(3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(CCC(=O)c1ccc(F)cc1)NNC(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17FN2O5S/c16-12-3-1-10(2-4-12)13(19)5-6-14(20)17-18-15(21)11-7-8-24(22,23)9-11/h1-4,11H,5-9H2,(H,17,20)(H,18,21)/t11-/m1/s1
InChIKeyFGNXUOXVINCIEC-LLVKDONJSA-N
MW356.38 g/mol
LogP0.37
Rot. Bonds5

About (3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide

(3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 9082396) has the molecular formula C15H17FN2O5S and a molecular weight of 356.38 g/mol. Its IUPAC name is (3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide
PubChem CID9082396
Molecular FormulaC15H17FN2O5S
Molecular Weight356.38 g/mol
Exact Mass356.08
IUPAC Name(3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(CCC(=O)c1ccc(F)cc1)NNC(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17FN2O5S/c16-12-3-1-10(2-4-12)13(19)5-6-14(20)17-18-15(21)11-7-8-24(22,23)9-11/h1-4,11H,5-9H2,(H,17,20)(H,18,21)/t11-/m1/s1
InChIKeyFGNXUOXVINCIEC-LLVKDONJSA-N
XLogP0.37
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.37
H-Bond Donors ≤ 52
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 (3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide (CID 9082396) is (3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide is O=C(CCC(=O)c1ccc(F)cc1)NNC(=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is FGNXUOXVINCIEC-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17FN2O5S/c16-12-3-1-10(2-4-12)13(19)5-6-14(20)17-18-15(21)11-7-8-24(22,23)9-11/h1-4,11H,5-9H2,(H,17,20)(H,18,21)/t11-/m1/s1.
What are the key properties of (3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide?
(3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 356.38 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 9082396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).