6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one

C11H9BrN2O2S2 — CID 644507

IUPAC6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1CSC1=NCCS1
InChIInChI=1S/C11H9BrN2O2S2/c12-7-1-2-8-9(5-7)16-11(15)14(8)6-18-10-13-3-4-17-10/h1-2,5H,3-4,6H2
InChIKeyFVOTWTZAEDTKJR-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.15
Rot. Bonds2

About 6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one

6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one (PubChem CID 644507) has the molecular formula C11H9BrN2O2S2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one
PubChem CID644507
Molecular FormulaC11H9BrN2O2S2
Molecular Weight345.24 g/mol
Exact Mass343.93
IUPAC Name6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1CSC1=NCCS1
InChIInChI=1S/C11H9BrN2O2S2/c12-7-1-2-8-9(5-7)16-11(15)14(8)6-18-10-13-3-4-17-10/h1-2,5H,3-4,6H2
InChIKeyFVOTWTZAEDTKJR-UHFFFAOYSA-N
XLogP3.15
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one (CID 644507) is 6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one is O=c1oc2cc(Br)ccc2n1CSC1=NCCS1.
What is the InChIKey of 6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one?
The InChIKey is FVOTWTZAEDTKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S2/c12-7-1-2-8-9(5-7)16-11(15)14(8)6-18-10-13-3-4-17-10/h1-2,5H,3-4,6H2.
What are the key properties of 6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one?
6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one has a molecular weight of 345.24 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 644507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).