1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

C18H15BrCl2N2OS — CID 3054908

IUPAC1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
SMILESClc1ccc(C(Cn2ccnc2)OCSc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C18H15BrCl2N2OS/c19-13-1-4-15(5-2-13)25-12-24-18(10-23-8-7-22-11-23)16-6-3-14(20)9-17(16)21/h1-9,11,18H,10,12H2
InChIKeyNKFBIKRSAFFCMW-UHFFFAOYSA-N
MW458.21 g/mol
LogP6.46
Rot. Bonds7

About 1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole (PubChem CID 3054908) has the molecular formula C18H15BrCl2N2OS and a molecular weight of 458.21 g/mol. Its IUPAC name is 1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
PubChem CID3054908
Molecular FormulaC18H15BrCl2N2OS
Molecular Weight458.21 g/mol
Exact Mass455.95
IUPAC Name1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
SMILESClc1ccc(C(Cn2ccnc2)OCSc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C18H15BrCl2N2OS/c19-13-1-4-15(5-2-13)25-12-24-18(10-23-8-7-22-11-23)16-6-3-14(20)9-17(16)21/h1-9,11,18H,10,12H2
InChIKeyNKFBIKRSAFFCMW-UHFFFAOYSA-N
XLogP6.46
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.21
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine
CID 14156808
1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid
CID 70603911
1-[2-(2,4-dichlorophenyl)-2-[2-(2,4,5-trichlorophenyl)sulfanylethoxy]ethyl]imidazole
CID 154207042
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;rhodium
CID 142358126
1-[2-[2-(4-bromophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
CID 24838966
1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole
CID 3760
1-[2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 51001700
1-[2-(2,4-dichlorophenyl)-2-(2-methylprop-2-enoxy)ethyl]imidazole
CID 3009144
1-[2-[3-(4-chlorophenoxy)propoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 3054320
1-[2-(2,4-dichlorophenyl)-2-pent-4-enoxyethyl]imidazole
CID 3009148
1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;hydrochloride
CID 18615661
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate
CID 140542063

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole?
The IUPAC name of 1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole (CID 3054908) is 1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole.
What is the SMILES notation for 1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole?
The canonical SMILES for 1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole is Clc1ccc(C(Cn2ccnc2)OCSc2ccc(Br)cc2)c(Cl)c1.
What is the InChIKey of 1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole?
The InChIKey is NKFBIKRSAFFCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2N2OS/c19-13-1-4-15(5-2-13)25-12-24-18(10-23-8-7-22-11-23)16-6-3-14(20)9-17(16)21/h1-9,11,18H,10,12H2.
What are the key properties of 1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole?
1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole has a molecular weight of 458.21 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole is sourced from PubChem (CID 3054908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).