2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

C16H20BrN3O2S — CID 126657704

IUPAC2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1ccnc1-c1nc2ccc(Br)cc2o1
InChIInChI=1S/C16H20BrN3O2S/c1-23(2,3)9-8-21-11-20-7-6-18-15(20)16-19-13-5-4-12(17)10-14(13)22-16/h4-7,10H,8-9,11H2,1-3H3
InChIKeyBRNICPYSIKMNQZ-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.12
Rot. Bonds6

About 2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 126657704) has the molecular formula C16H20BrN3O2S and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID126657704
Molecular FormulaC16H20BrN3O2S
Molecular Weight398.33 g/mol
Exact Mass397.05
IUPAC Name2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1ccnc1-c1nc2ccc(Br)cc2o1
InChIInChI=1S/C16H20BrN3O2S/c1-23(2,3)9-8-21-11-20-7-6-18-15(20)16-19-13-5-4-12(17)10-14(13)22-16/h4-7,10H,8-9,11H2,1-3H3
InChIKeyBRNICPYSIKMNQZ-UHFFFAOYSA-N
XLogP4.12
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
CID 155096535
2-fluoro-5-[2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline
CID 126657703
6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole
CID 158670940
6-bromo-2-(3-ethoxyphenyl)-1,3-benzoxazole
CID 23025986
2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridine-4-carboxylic acid
CID 154665027
trimethyl-[2-[[2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane
CID 150281377
ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate
CID 139408882
(6-bromo-1,3-benzoxazol-2-yl)methanol
CID 119031268
2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole
CID 23025660
2-(4-bromophenyl)-6-chloro-1,3-benzoxazole
CID 53497105
2-(4-bromophenyl)-6-iodo-1,3-benzoxazole
CID 172702567
6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole
CID 23025812

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (CID 126657704) is 2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is CS(C)(C)CCOCn1ccnc1-c1nc2ccc(Br)cc2o1.
What is the InChIKey of 2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is BRNICPYSIKMNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2S/c1-23(2,3)9-8-21-11-20-7-6-18-15(20)16-19-13-5-4-12(17)10-14(13)22-16/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of 2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 398.33 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 126657704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).