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

C18H16N4O2S — CID 3739733

IUPAC3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)c1
InChIInChI=1S/C18H16N4O2S/c1-11-5-4-6-12(9-11)22-16(23)10-14(17(22)24)20-21-18-19-13-7-2-3-8-15(13)25-18/h2-9,14,20H,10H2,1H3,(H,19,21)
InChIKeyOYHMSVDDARQOMX-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.85
Rot. Bonds4

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

3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 3739733) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
PubChem CID3739733
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)c1
InChIInChI=1S/C18H16N4O2S/c1-11-5-4-6-12(9-11)22-16(23)10-14(17(22)24)20-21-18-19-13-7-2-3-8-15(13)25-18/h2-9,14,20H,10H2,1H3,(H,19,21)
InChIKeyOYHMSVDDARQOMX-UHFFFAOYSA-N
XLogP2.85
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.85
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-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione (CID 3739733) is 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione is Cc1cccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)c1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is OYHMSVDDARQOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-11-5-4-6-12(9-11)22-16(23)10-14(17(22)24)20-21-18-19-13-7-2-3-8-15(13)25-18/h2-9,14,20H,10H2,1H3,(H,19,21).
What are the key properties of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 352.42 g/mol, XLogP of 2.85, 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-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3739733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).