7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one

C21H20ClN3O2S — CID 3009726

IUPAC7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)CSc2cc(C(Cn3ccnc3)OCc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C21H20ClN3O2S/c1-24-18-7-4-16(10-20(18)28-13-21(24)26)19(11-25-9-8-23-14-25)27-12-15-2-5-17(22)6-3-15/h2-10,14,19H,11-13H2,1H3
InChIKeyQUKWFMPBGFVXEA-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.56
Rot. Bonds6

About 7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one

7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one (PubChem CID 3009726) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one
PubChem CID3009726
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)CSc2cc(C(Cn3ccnc3)OCc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C21H20ClN3O2S/c1-24-18-7-4-16(10-20(18)28-13-21(24)26)19(11-25-9-8-23-14-25)27-12-15-2-5-17(22)6-3-15/h2-10,14,19H,11-13H2,1H3
InChIKeyQUKWFMPBGFVXEA-UHFFFAOYSA-N
XLogP4.56
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one with MolForge

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Related Compounds

1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]imidazole
CID 21443191
1-[2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 51001700
[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)acetate
CID 21422263
4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid
CID 167507029
1-[2-(3-bromophenyl)-2-phenylmethoxyethyl]imidazole
CID 155549556
1-[2-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]imidazole;nitric acid
CID 162318190
1-[2-(2,4-dichlorophenyl)-2-[(4-phenylphenyl)methoxy]ethyl]imidazole;nitric acid
CID 70595520
1-[2-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enoxy]ethyl]imidazole
CID 6476079
1-[(2R)-2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole;nitric acid
CID 76963410
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate
CID 21422355
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;rhodium
CID 142358126
1-[3-(4-tert-butylcyclohexyl)-3-[(4-chlorophenyl)methoxy]propyl]imidazole
CID 54387110

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one (CID 3009726) is 7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one is CN1C(=O)CSc2cc(C(Cn3ccnc3)OCc3ccc(Cl)cc3)ccc21.
What is the InChIKey of 7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is QUKWFMPBGFVXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-24-18-7-4-16(10-20(18)28-13-21(24)26)19(11-25-9-8-23-14-25)27-12-15-2-5-17(22)6-3-15/h2-10,14,19H,11-13H2,1H3.
What are the key properties of 7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one?
7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 413.93 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(4-chlorophenyl)methoxy]-2-imidazol-1-ylethyl]-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 3009726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).