3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione

C17H14N4O2S — CID 2966956

IUPAC3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(NNc2nc3ccccc3s2)C(=O)N1c1ccccc1
InChIInChI=1S/C17H14N4O2S/c22-15-10-13(16(23)21(15)11-6-2-1-3-7-11)19-20-17-18-12-8-4-5-9-14(12)24-17/h1-9,13,19H,10H2,(H,18,20)
InChIKeyQRWKKKIMSNLZRZ-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.54
Rot. Bonds4

About 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione

3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 2966956) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione
PubChem CID2966956
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(NNc2nc3ccccc3s2)C(=O)N1c1ccccc1
InChIInChI=1S/C17H14N4O2S/c22-15-10-13(16(23)21(15)11-6-2-1-3-7-11)19-20-17-18-12-8-4-5-9-14(12)24-17/h1-9,13,19H,10H2,(H,18,20)
InChIKeyQRWKKKIMSNLZRZ-UHFFFAOYSA-N
XLogP2.54
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.54
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

(2S)-1-[2-({3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl}amino)acetyl]pyrrolidine-2-carbonitrile
CID 11704578
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-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 3847596
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
2-((1,3-Benzothiazol-2-yl)amino)propanehydrazide
CID 16226734
5-(1,3-Benzothiazol-2-ylamino)-3-cyclohexyl-5-(trifluoromethyl)-2,4-imidazolidinedione
CID 2962117

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione (CID 2966956) is 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione is O=C1CC(NNc2nc3ccccc3s2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is QRWKKKIMSNLZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c22-15-10-13(16(23)21(15)11-6-2-1-3-7-11)19-20-17-18-12-8-4-5-9-14(12)24-17/h1-9,13,19H,10H2,(H,18,20).
What are the key properties of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione?
3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 338.39 g/mol, XLogP of 2.54, 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-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 2966956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).