1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione

C14H15N3O4S — CID 13387709

IUPAC1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(c2nc3c(s2)C(=O)CC(C)(C)C3)C1=O
InChIInChI=1S/C14H15N3O4S/c1-4-16-10(19)11(20)17(13(16)21)12-15-7-5-14(2,3)6-8(18)9(7)22-12/h4-6H2,1-3H3
InChIKeyZHYYVUKPSSBFMF-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.61
Rot. Bonds2

About 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione

1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione (PubChem CID 13387709) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione
PubChem CID13387709
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(c2nc3c(s2)C(=O)CC(C)(C)C3)C1=O
InChIInChI=1S/C14H15N3O4S/c1-4-16-10(19)11(20)17(13(16)21)12-15-7-5-14(2,3)6-8(18)9(7)22-12/h4-6H2,1-3H3
InChIKeyZHYYVUKPSSBFMF-UHFFFAOYSA-N
XLogP1.61
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione?
The IUPAC name of 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione (CID 13387709) is 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione is CCN1C(=O)C(=O)N(c2nc3c(s2)C(=O)CC(C)(C)C3)C1=O.
What is the InChIKey of 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione?
The InChIKey is ZHYYVUKPSSBFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-4-16-10(19)11(20)17(13(16)21)12-15-7-5-14(2,3)6-8(18)9(7)22-12/h4-6H2,1-3H3.
What are the key properties of 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione?
1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione has a molecular weight of 321.36 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethylimidazolidine-2,4,5-trione is sourced from PubChem (CID 13387709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).