3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione

C16H14BrN3O3S — CID 67061263

IUPAC3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(c2nc3c(s2)CCOc2cc(Br)ccc2-3)C1=O
InChIInChI=1S/C16H14BrN3O3S/c1-16(2)13(21)20(14(22)19-16)15-18-12-9-4-3-8(17)7-10(9)23-6-5-11(12)24-15/h3-4,7H,5-6H2,1-2H3,(H,19,22)
InChIKeyAWYUWZXGNFLULG-UHFFFAOYSA-N
MW408.28 g/mol
LogP3.34
Rot. Bonds1

About 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione

3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 67061263) has the molecular formula C16H14BrN3O3S and a molecular weight of 408.28 g/mol. Its IUPAC name is 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione
PubChem CID67061263
Molecular FormulaC16H14BrN3O3S
Molecular Weight408.28 g/mol
Exact Mass406.99
IUPAC Name3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(c2nc3c(s2)CCOc2cc(Br)ccc2-3)C1=O
InChIInChI=1S/C16H14BrN3O3S/c1-16(2)13(21)20(14(22)19-16)15-18-12-9-4-3-8(17)7-10(9)23-6-5-11(12)24-15/h3-4,7H,5-6H2,1-2H3,(H,19,22)
InChIKeyAWYUWZXGNFLULG-UHFFFAOYSA-N
XLogP3.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione (CID 67061263) is 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(c2nc3c(s2)CCOc2cc(Br)ccc2-3)C1=O.
What is the InChIKey of 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is AWYUWZXGNFLULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3S/c1-16(2)13(21)20(14(22)19-16)15-18-12-9-4-3-8(17)7-10(9)23-6-5-11(12)24-15/h3-4,7H,5-6H2,1-2H3,(H,19,22).
What are the key properties of 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione?
3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 408.28 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 67061263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).