2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol

C17H23N3O4S — CID 54349710

IUPAC2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol
SMILESCCn1c(COCCO)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O4S/c1-4-19-15(11-24-9-8-21)18-16(12(2)3)17(19)25-14-7-5-6-13(10-14)20(22)23/h5-7,10,12,21H,4,8-9,11H2,1-3H3
InChIKeyUEWCHBGLGSITQW-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.59
Rot. Bonds9

About 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol

2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol (PubChem CID 54349710) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol.

Molecular Properties

Compound Name2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol
PubChem CID54349710
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol
SMILESCCn1c(COCCO)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O4S/c1-4-19-15(11-24-9-8-21)18-16(12(2)3)17(19)25-14-7-5-6-13(10-14)20(22)23/h5-7,10,12,21H,4,8-9,11H2,1-3H3
InChIKeyUEWCHBGLGSITQW-UHFFFAOYSA-N
XLogP3.59
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine
CID 54099823
N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide
CID 22130357
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine
CID 22130668
5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole
CID 22130140
1-ethyl-2-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazole;2-methyloxaziridine-3-thione
CID 22130669
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate
CID 22130570
3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid
CID 67558753
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine
CID 22130071
3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 22130047
2-[2-(butoxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]ethanol
CID 71047725
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine
CID 141034452
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027

Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol?
The IUPAC name of 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol (CID 54349710) is 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol.
What is the SMILES notation for 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol?
The canonical SMILES for 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol is CCn1c(COCCO)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol?
The InChIKey is UEWCHBGLGSITQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-4-19-15(11-24-9-8-21)18-16(12(2)3)17(19)25-14-7-5-6-13(10-14)20(22)23/h5-7,10,12,21H,4,8-9,11H2,1-3H3.
What are the key properties of 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol?
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol has a molecular weight of 365.46 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol is sourced from PubChem (CID 54349710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).