3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one

C16H15BrN2O3S — CID 58203885

IUPAC3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)COC(=O)N1c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C16H15BrN2O3S/c1-16(2)8-22-15(20)19(16)14-18-13-10-4-3-9(17)7-11(10)21-6-5-12(13)23-14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyPJVYFHLATWLSIL-UHFFFAOYSA-N
MW395.28 g/mol
LogP4.24
Rot. Bonds1

About 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one

3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one (PubChem CID 58203885) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one
PubChem CID58203885
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC Name3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)COC(=O)N1c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C16H15BrN2O3S/c1-16(2)8-22-15(20)19(16)14-18-13-10-4-3-9(17)7-11(10)21-6-5-12(13)23-14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyPJVYFHLATWLSIL-UHFFFAOYSA-N
XLogP4.24
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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)-4,4-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one (CID 58203885) is 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one is CC1(C)COC(=O)N1c1nc2c(s1)CCOc1cc(Br)ccc1-2.
What is the InChIKey of 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is PJVYFHLATWLSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c1-16(2)8-22-15(20)19(16)14-18-13-10-4-3-9(17)7-11(10)21-6-5-12(13)23-14/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one?
3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 395.28 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 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)-4,4-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58203885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).