6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one

C12H7Br2NO2S — CID 114021640

IUPAC6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)c3csc(Br)c3)cc2o1
InChIInChI=1S/C12H7Br2NO2S/c13-10-4-7(5-18-10)11(14)6-1-2-8-9(3-6)17-12(16)15-8/h1-5,11H,(H,15,16)
InChIKeyZRWCVZAESXWGGG-UHFFFAOYSA-N
MW389.07 g/mol
LogP4.43
Rot. Bonds2

About 6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one

6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 114021640) has the molecular formula C12H7Br2NO2S and a molecular weight of 389.07 g/mol. Its IUPAC name is 6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID114021640
Molecular FormulaC12H7Br2NO2S
Molecular Weight389.07 g/mol
Exact Mass386.86
IUPAC Name6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)c3csc(Br)c3)cc2o1
InChIInChI=1S/C12H7Br2NO2S/c13-10-4-7(5-18-10)11(14)6-1-2-8-9(3-6)17-12(16)15-8/h1-5,11H,(H,15,16)
InChIKeyZRWCVZAESXWGGG-UHFFFAOYSA-N
XLogP4.43
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.07
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[bromo-(3,5-dimethylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61096755
6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79206387
6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098959
6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098364
6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098561
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one
CID 112745106
6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61097763
6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79756906
3-[bromo-(5-bromothiophen-3-yl)methyl]-9H-carbazole
CID 107964647
6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 80643902
6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 61084408

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 114021640) is 6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(Br)c3csc(Br)c3)cc2o1.
What is the InChIKey of 6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ZRWCVZAESXWGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2NO2S/c13-10-4-7(5-18-10)11(14)6-1-2-8-9(3-6)17-12(16)15-8/h1-5,11H,(H,15,16).
What are the key properties of 6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 389.07 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 114021640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).