3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione

C15H17N3O2S — CID 107804197

IUPAC3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(Nc2ccc3ncsc3c2)C1=O
InChIInChI=1S/C15H17N3O2S/c1-3-9(2)18-14(19)7-12(15(18)20)17-10-4-5-11-13(6-10)21-8-16-11/h4-6,8-9,12,17H,3,7H2,1-2H3
InChIKeyRICQELVGEIUSSW-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.63
Rot. Bonds4

About 3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione

3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione (PubChem CID 107804197) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione
PubChem CID107804197
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(Nc2ccc3ncsc3c2)C1=O
InChIInChI=1S/C15H17N3O2S/c1-3-9(2)18-14(19)7-12(15(18)20)17-10-4-5-11-13(6-10)21-8-16-11/h4-6,8-9,12,17H,3,7H2,1-2H3
InChIKeyRICQELVGEIUSSW-UHFFFAOYSA-N
XLogP2.63
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-(3-chloroanilino)pyrrolidine-2,5-dione
CID 43638142
3-(3-bromo-5-methylanilino)-1-butan-2-ylpyrrolidine-2,5-dione
CID 107582972
1-butan-2-yl-3-[(1-methyl-6-oxo-3-pyridinyl)amino]pyrrolidine-2,5-dione
CID 60933145
3-(1,3-benzothiazol-6-ylamino)pyrrolidine-2,5-dione
CID 107804200
1-butan-2-yl-3-[(5-methyl-1,2-oxazol-3-yl)amino]pyrrolidine-2,5-dione
CID 43638134
N-(2-methylpentan-3-yl)-1,3-benzothiazol-6-amine
CID 107804012
N-(1-cyclopropylpropyl)-1,3-benzothiazol-6-amine
CID 115929163
N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine
CID 103936349
1-butan-2-yl-3-(2-fluoro-4-methylanilino)pyrrolidine-2,5-dione
CID 43638252
N-[1-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazol-6-amine
CID 103936360
3-(2-bromo-6-fluoroanilino)-1-butan-2-ylpyrrolidine-2,5-dione
CID 107598669
1-butan-2-yl-3-(2-chloro-5-fluoroanilino)pyrrolidine-2,5-dione
CID 107528066

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione (CID 107804197) is 3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione is CCC(C)N1C(=O)CC(Nc2ccc3ncsc3c2)C1=O.
What is the InChIKey of 3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione?
The InChIKey is RICQELVGEIUSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-9(2)18-14(19)7-12(15(18)20)17-10-4-5-11-13(6-10)21-8-16-11/h4-6,8-9,12,17H,3,7H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione?
3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione has a molecular weight of 303.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-ylamino)-1-butan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 107804197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).