3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid

C16H19N3O4S — CID 67558753

IUPAC3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid
SMILESCC(C)c1nc(CCC(=O)O)n(C)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4S/c1-10(2)15-16(18(3)13(17-15)7-8-14(20)21)24-12-6-4-5-11(9-12)19(22)23/h4-6,9-10H,7-8H2,1-3H3,(H,20,21)
InChIKeyVMVWBYKLWHVSKO-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.62
Rot. Bonds7

About 3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid

3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid (PubChem CID 67558753) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid
PubChem CID67558753
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid
SMILESCC(C)c1nc(CCC(=O)O)n(C)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4S/c1-10(2)15-16(18(3)13(17-15)7-8-14(20)21)24-12-6-4-5-11(9-12)19(22)23/h4-6,9-10H,7-8H2,1-3H3,(H,20,21)
InChIKeyVMVWBYKLWHVSKO-UHFFFAOYSA-N
XLogP3.62
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide
CID 22130357
1-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine
CID 54099823
methyl 3-(1-methyl-5-phenylsulfanyl-4-propan-2-ylimidazol-2-yl)propanoate
CID 70000480
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
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol
CID 54349710
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate
CID 22130570
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]methanamine
CID 22130071
3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 22130047
[5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methanamine;hydrochloride
CID 22130251
2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
CID 140978530

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid (CID 67558753) is 3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid is CC(C)c1nc(CCC(=O)O)n(C)c1Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid?
The InChIKey is VMVWBYKLWHVSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-10(2)15-16(18(3)13(17-15)7-8-14(20)21)24-12-6-4-5-11(9-12)19(22)23/h4-6,9-10H,7-8H2,1-3H3,(H,20,21).
What are the key properties of 3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid?
3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid has a molecular weight of 349.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid is sourced from PubChem (CID 67558753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).