2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole

C19H16BrN3OS — CID 156700973

IUPAC2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
SMILESBrc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16BrN3OS/c20-15-7-5-14(6-8-15)17(11-23-10-9-21-13-23)24-12-19-22-16-3-1-2-4-18(16)25-19/h1-10,13,17H,11-12H2
InChIKeyKEYWUAMILBORIV-UHFFFAOYSA-N
MW414.33 g/mol
LogP5.21
Rot. Bonds6

About 2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole

2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole (PubChem CID 156700973) has the molecular formula C19H16BrN3OS and a molecular weight of 414.33 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
PubChem CID156700973
Molecular FormulaC19H16BrN3OS
Molecular Weight414.33 g/mol
Exact Mass413.02
IUPAC Name2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
SMILESBrc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16BrN3OS/c20-15-7-5-14(6-8-15)17(11-23-10-9-21-13-23)24-12-19-22-16-3-1-2-4-18(16)25-19/h1-10,13,17H,11-12H2
InChIKeyKEYWUAMILBORIV-UHFFFAOYSA-N
XLogP5.21
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-Methoxy-2-(4-bromophenyl)-imidazo[2,1-b]benzothiazole
CID 19209621
2-[[1-(3,4-Dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700981
2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole
CID 134132637
2-[2-(1H-imidazol-5-yl)ethoxy-phenylmethyl]-1,3-benzothiazole
CID 134136759
2-[3-(5-methyl-1H-imidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole
CID 134153839
2-[1H-imidazol-5-ylmethoxy(phenyl)methyl]-1,3-benzothiazole
CID 134154891
2-[[1-(3-Bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700969
2-[[1-(2,4-Dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700974
2-[[1-(4-Chloro-3-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700975
2-[[1-(3-Chlorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700976
2-[[1-(3,4-Difluorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700977
2-[[1-(2,4-Difluorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700979

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole (CID 156700973) is 2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole is Brc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole?
The InChIKey is KEYWUAMILBORIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3OS/c20-15-7-5-14(6-8-15)17(11-23-10-9-21-13-23)24-12-19-22-16-3-1-2-4-18(16)25-19/h1-10,13,17H,11-12H2.
What are the key properties of 2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole?
2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole has a molecular weight of 414.33 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole is sourced from PubChem (CID 156700973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).