3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

C17H13FN4O2S — CID 3847596

IUPAC3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(NNc2nc3ccccc3s2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C17H13FN4O2S/c18-10-5-7-11(8-6-10)22-15(23)9-13(16(22)24)20-21-17-19-12-3-1-2-4-14(12)25-17/h1-8,13,20H,9H2,(H,19,21)
InChIKeyHYUZCAWMCVGLBK-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.68
Rot. Bonds4

About 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 3847596) has the molecular formula C17H13FN4O2S and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID3847596
Molecular FormulaC17H13FN4O2S
Molecular Weight356.38 g/mol
Exact Mass356.07
IUPAC Name3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(NNc2nc3ccccc3s2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C17H13FN4O2S/c18-10-5-7-11(8-6-10)22-15(23)9-13(16(22)24)20-21-17-19-12-3-1-2-4-14(12)25-17/h1-8,13,20H,9H2,(H,19,21)
InChIKeyHYUZCAWMCVGLBK-UHFFFAOYSA-N
XLogP2.68
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2936391
3-[2-(1,3-Benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione
CID 2966956
3-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-(3-fluorophenyl)pyrrolidine-2,5-dione
CID 2978625
N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3155574
N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 3155576
3-[2-(1,3-Benzothiazol-2-yl)hydrazinyl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 3628152
3-[2-(1,3-Benzothiazol-2-yl)hydrazinyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 3739733
3-[2-(1,3-Benzothiazol-2-yl)hydrazinyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 4554561
3-[2-(1,3-Benzothiazol-2-yl)hydrazinyl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 4562565
5-(1,3-Benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)-2,4-imidazolidinedione
CID 2962117
N'-(4-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carbohydrazide
CID 4248360
1-{2-[4-(6-Fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
CID 7292595

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (CID 3847596) is 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is O=C1CC(NNc2nc3ccccc3s2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is HYUZCAWMCVGLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O2S/c18-10-5-7-11(8-6-10)22-15(23)9-13(16(22)24)20-21-17-19-12-3-1-2-4-14(12)25-17/h1-8,13,20H,9H2,(H,19,21).
What are the key properties of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 356.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3847596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).