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

C15H17N3O2S — CID 4875305

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-5-(2-methylpropyl)imidazolidine-2,4-dione
SMILESCC(C)CC1NC(=O)N(Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C15H17N3O2S/c1-9(2)7-11-14(19)18(15(20)17-11)8-13-16-10-5-3-4-6-12(10)21-13/h3-6,9,11H,7-8H2,1-2H3,(H,17,20)
InChIKeyAEMHZMRYOBBDMD-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.76
Rot. Bonds4

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

3-(1,3-benzothiazol-2-ylmethyl)-5-(2-methylpropyl)imidazolidine-2,4-dione (PubChem CID 4875305) 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-(2-methylpropyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-5-(2-methylpropyl)imidazolidine-2,4-dione
PubChem CID4875305
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-5-(2-methylpropyl)imidazolidine-2,4-dione
SMILESCC(C)CC1NC(=O)N(Cc2nc3ccccc3s2)C1=O
InChIInChI=1S/C15H17N3O2S/c1-9(2)7-11-14(19)18(15(20)17-11)8-13-16-10-5-3-4-6-12(10)21-13/h3-6,9,11H,7-8H2,1-2H3,(H,17,20)
InChIKeyAEMHZMRYOBBDMD-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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 isopropyl
CID 53297381
Benthiavalicarb
CID 20593234
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 9850077
Rwj-50353
CID 9872263
inhibitor 1 [Colombo et al., 2012]
CID 70689167
Rwj-51084
CID 5289320
(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
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 23646588
3-((2-Benzothiazolylmethyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 453437
2-Ketobenzothiazole 23
CID 3348131
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide
CID 9824011
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11365338

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-5-(2-methylpropyl)imidazolidine-2,4-dione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-5-(2-methylpropyl)imidazolidine-2,4-dione (CID 4875305) is 3-(1,3-benzothiazol-2-ylmethyl)-5-(2-methylpropyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-5-(2-methylpropyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-5-(2-methylpropyl)imidazolidine-2,4-dione is CC(C)CC1NC(=O)N(Cc2nc3ccccc3s2)C1=O.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-5-(2-methylpropyl)imidazolidine-2,4-dione?
The InChIKey is AEMHZMRYOBBDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-9(2)7-11-14(19)18(15(20)17-11)8-13-16-10-5-3-4-6-12(10)21-13/h3-6,9,11H,7-8H2,1-2H3,(H,17,20).
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-5-(2-methylpropyl)imidazolidine-2,4-dione?
3-(1,3-benzothiazol-2-ylmethyl)-5-(2-methylpropyl)imidazolidine-2,4-dione has a molecular weight of 303.39 g/mol, XLogP of 2.76, 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-(2-methylpropyl)imidazolidine-2,4-dione is sourced from PubChem (CID 4875305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).