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

C18H16N4O2S — CID 4554561

IUPAC3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C18H16N4O2S/c1-11-6-8-12(9-7-11)22-16(23)10-14(17(22)24)20-21-18-19-13-4-2-3-5-15(13)25-18/h2-9,14,20H,10H2,1H3,(H,19,21)
InChIKeyVDKNZBXRRLTQHL-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.85
Rot. Bonds4

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

3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 4554561) 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-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID4554561
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1
InChIInChI=1S/C18H16N4O2S/c1-11-6-8-12(9-7-11)22-16(23)10-14(17(22)24)20-21-18-19-13-4-2-3-5-15(13)25-18/h2-9,14,20H,10H2,1H3,(H,19,21)
InChIKeyVDKNZBXRRLTQHL-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'}

Analyze 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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
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-(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-(1,3-benzothiazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 16196778
N-(6-methylbenzo[d]thiazol-2-yl)-3-(2-oxobenzo[d]thiazol-3(2H)-yl)propanamide
CID 7105761

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione (CID 4554561) is 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is VDKNZBXRRLTQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-11-6-8-12(9-7-11)22-16(23)10-14(17(22)24)20-21-18-19-13-4-2-3-5-15(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-(4-methylphenyl)pyrrolidine-2,5-dione?
3-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-1-(4-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-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 4554561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).