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

C19H18N4O2S — CID 4562565

IUPAC3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1C
InChIInChI=1S/C19H18N4O2S/c1-11-7-8-13(9-12(11)2)23-17(24)10-15(18(23)25)21-22-19-20-14-5-3-4-6-16(14)26-19/h3-9,15,21H,10H2,1-2H3,(H,20,22)
InChIKeyFKZGTGDWPRNQBD-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.16
Rot. Bonds4

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

3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione (PubChem CID 4562565) 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-(3,4-dimethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione
PubChem CID4562565
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1C
InChIInChI=1S/C19H18N4O2S/c1-11-7-8-13(9-12(11)2)23-17(24)10-15(18(23)25)21-22-19-20-14-5-3-4-6-16(14)26-19/h3-9,15,21H,10H2,1-2H3,(H,20,22)
InChIKeyFKZGTGDWPRNQBD-UHFFFAOYSA-N
XLogP3.16
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione (CID 4562565) is 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1C.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is FKZGTGDWPRNQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-11-7-8-13(9-12(11)2)23-17(24)10-15(18(23)25)21-22-19-20-14-5-3-4-6-16(14)26-19/h3-9,15,21H,10H2,1-2H3,(H,20,22).
What are the key properties of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione?
3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 366.45 g/mol, XLogP of 3.16, 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-(3,4-dimethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 4562565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).