2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid

C18H16BrCl2N3O4S — CID 70604059

IUPAC2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid
SMILESClc1ccc(CC(OCSc2ccc(Br)cc2)c2ncc[nH]2)c(Cl)c1.O=[N+]([O-])O
InChIInChI=1S/C18H15BrCl2N2OS.HNO3/c19-13-2-5-15(6-3-13)25-11-24-17(18-22-7-8-23-18)9-12-1-4-14(20)10-16(12)21;2-1(3)4/h1-8,10,17H,9,11H2,(H,22,23);(H,2,3,4)
InChIKeyJUVUGHZUHKUYBG-UHFFFAOYSA-N
MW521.22 g/mol
LogP6.18
Rot. Bonds7

About 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid

2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid (PubChem CID 70604059) has the molecular formula C18H16BrCl2N3O4S and a molecular weight of 521.22 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid
PubChem CID70604059
Molecular FormulaC18H16BrCl2N3O4S
Molecular Weight521.22 g/mol
Exact Mass518.94
IUPAC Name2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid
SMILESClc1ccc(CC(OCSc2ccc(Br)cc2)c2ncc[nH]2)c(Cl)c1.O=[N+]([O-])O
InChIInChI=1S/C18H15BrCl2N2OS.HNO3/c19-13-2-5-15(6-3-13)25-11-24-17(18-22-7-8-23-18)9-12-1-4-14(20)10-16(12)21;2-1(3)4/h1-8,10,17H,9,11H2,(H,22,23);(H,2,3,4)
InChIKeyJUVUGHZUHKUYBG-UHFFFAOYSA-N
XLogP6.18
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.22
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid?
The IUPAC name of 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid (CID 70604059) is 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid.
What is the SMILES notation for 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid?
The canonical SMILES for 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid is Clc1ccc(CC(OCSc2ccc(Br)cc2)c2ncc[nH]2)c(Cl)c1.O=[N+]([O-])O.
What is the InChIKey of 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid?
The InChIKey is JUVUGHZUHKUYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2N2OS.HNO3/c19-13-2-5-15(6-3-13)25-11-24-17(18-22-7-8-23-18)9-12-1-4-14(20)10-16(12)21;2-1(3)4/h1-8,10,17H,9,11H2,(H,22,23);(H,2,3,4).
What are the key properties of 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid?
2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid has a molecular weight of 521.22 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;nitric acid is sourced from PubChem (CID 70604059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).