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

C19H18N4O2S — CID 3628152

IUPAC3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
SMILESCCc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C19H18N4O2S/c1-2-12-7-9-13(10-8-12)23-17(24)11-15(18(23)25)21-22-19-20-14-5-3-4-6-16(14)26-19/h3-10,15,21H,2,11H2,1H3,(H,20,22)
InChIKeyDOISQXLKUHAYKN-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.11
Rot. Bonds5

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

3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione (PubChem CID 3628152) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
PubChem CID3628152
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
SMILESCCc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C19H18N4O2S/c1-2-12-7-9-13(10-8-12)23-17(24)11-15(18(23)25)21-22-19-20-14-5-3-4-6-16(14)26-19/h3-10,15,21H,2,11H2,1H3,(H,20,22)
InChIKeyDOISQXLKUHAYKN-UHFFFAOYSA-N
XLogP3.11
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.11
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-[2-(1,3-Benzothiazol-2-yl)hydrazinyl]-1-phenylpyrrolidine-2,5-dione
CID 2966956
3-[2-(1,3-Benzothiazol-2-yl)hydrazinyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 3847596
2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2904890
3-[2-(1,3-Benzothiazol-2-yl)hydrazinyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 3739733
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 3971884
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
N-[4-[(E)-(1,3-Benzothiazol-2-ylhydrazinylidene)methyl]phenyl]acetamide
CID 9561024
(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 16196309
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 24981023
(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamidopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11376076
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamidopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11785967

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione (CID 3628152) is 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione is CCc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is DOISQXLKUHAYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-2-12-7-9-13(10-8-12)23-17(24)11-15(18(23)25)21-22-19-20-14-5-3-4-6-16(14)26-19/h3-10,15,21H,2,11H2,1H3,(H,20,22).
What are the key properties of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 366.45 g/mol, XLogP of 3.11, 5 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-ethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3628152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).