2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate

C19H25N3O5S — CID 22130699

IUPAC2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate
SMILESCCC(OCCOC(C)=O)c1nc(Sc2cccc([N+](=O)[O-])c2)c(C(C)C)[nH]1
InChIInChI=1S/C19H25N3O5S/c1-5-16(27-10-9-26-13(4)23)18-20-17(12(2)3)19(21-18)28-15-8-6-7-14(11-15)22(24)25/h6-8,11-12,16H,5,9-10H2,1-4H3,(H,20,21)
InChIKeyYSCBNYACWDIFJK-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.62
Rot. Bonds10

About 2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate

2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate (PubChem CID 22130699) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate.

Molecular Properties

Compound Name2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate
PubChem CID22130699
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate
SMILESCCC(OCCOC(C)=O)c1nc(Sc2cccc([N+](=O)[O-])c2)c(C(C)C)[nH]1
InChIInChI=1S/C19H25N3O5S/c1-5-16(27-10-9-26-13(4)23)18-20-17(12(2)3)19(21-18)28-15-8-6-7-14(11-15)22(24)25/h6-8,11-12,16H,5,9-10H2,1-4H3,(H,20,21)
InChIKeyYSCBNYACWDIFJK-UHFFFAOYSA-N
XLogP4.62
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.62
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-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol
CID 22130284
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol
CID 54349710
N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide
CID 22130357
3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid
CID 67558753
2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine
CID 65232926
2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate
CID 70471352
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine
CID 22130668
4-(3-nitrophenoxy)pentan-2-one
CID 64698549
3-(3-nitrophenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 11404240
1-nitro-3-propoxysulfanylbenzene
CID 143236959
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine
CID 54099823

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate?
The IUPAC name of 2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate (CID 22130699) is 2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate.
What is the SMILES notation for 2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate?
The canonical SMILES for 2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate is CCC(OCCOC(C)=O)c1nc(Sc2cccc([N+](=O)[O-])c2)c(C(C)C)[nH]1.
What is the InChIKey of 2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate?
The InChIKey is YSCBNYACWDIFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-5-16(27-10-9-26-13(4)23)18-20-17(12(2)3)19(21-18)28-15-8-6-7-14(11-15)22(24)25/h6-8,11-12,16H,5,9-10H2,1-4H3,(H,20,21).
What are the key properties of 2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate?
2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate has a molecular weight of 407.49 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]propoxy]ethyl acetate is sourced from PubChem (CID 22130699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).