3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione

C15H17N3O2S — CID 2111038

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione
SMILESCCC1(CC)NC(=O)N(Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C15H17N3O2S/c1-3-15(4-2)13(19)18(14(20)17-15)9-12-16-10-7-5-6-8-11(10)21-12/h5-8H,3-4,9H2,1-2H3,(H,17,20)
InChIKeyHHDDWPKXXIIXLR-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.91
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione

3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione (PubChem CID 2111038) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione
PubChem CID2111038
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione
SMILESCCC1(CC)NC(=O)N(Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C15H17N3O2S/c1-3-15(4-2)13(19)18(14(20)17-15)9-12-16-10-7-5-6-8-11(10)21-12/h5-8H,3-4,9H2,1-2H3,(H,17,20)
InChIKeyHHDDWPKXXIIXLR-UHFFFAOYSA-N
XLogP2.91
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benthiavalicarb
CID 20593234
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646582
3-((2-Benzothiazolylmethyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 453437
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide
CID 9824011
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 23646592
N-[1-(6-Fluoro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 86085348
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-{[1-(methylamino)cyclohexyl]carbonyl}pyrrolidine-2-carboxamide
CID 23646589
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide
CID 11330177
8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
CID 118796698
8-[(3S)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
CID 118796699
Me-D-Cha-Pro-Arg-benzothiazol-2-yl
CID 11168914
H-Arg-Gln-Pro-Arg-benzothiazol-2-yl
CID 118720337

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione (CID 2111038) is 3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione is CCC1(CC)NC(=O)N(Cc2nc3ccccc3s2)C1=O.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione?
The InChIKey is HHDDWPKXXIIXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-15(4-2)13(19)18(14(20)17-15)9-12-16-10-7-5-6-8-11(10)21-12/h5-8H,3-4,9H2,1-2H3,(H,17,20).
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione?
3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione has a molecular weight of 303.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)-5,5-diethylimidazolidine-2,4-dione is sourced from PubChem (CID 2111038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).