4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole

C17H21N3O3S — CID 47007559

IUPAC4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole
SMILESCc1nc(SCc2ccc([N+](=O)[O-])cc2)n(CC2CCCO2)c1C
InChIInChI=1S/C17H21N3O3S/c1-12-13(2)19(10-16-4-3-9-23-16)17(18-12)24-11-14-5-7-15(8-6-14)20(21)22/h5-8,16H,3-4,9-11H2,1-2H3
InChIKeyOXUAKBAAJQZDAD-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.88
Rot. Bonds6

About 4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole

4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole (PubChem CID 47007559) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole.

Molecular Properties

Compound Name4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole
PubChem CID47007559
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole
SMILESCc1nc(SCc2ccc([N+](=O)[O-])cc2)n(CC2CCCO2)c1C
InChIInChI=1S/C17H21N3O3S/c1-12-13(2)19(10-16-4-3-9-23-16)17(18-12)24-11-14-5-7-15(8-6-14)20(21)22/h5-8,16H,3-4,9-11H2,1-2H3
InChIKeyOXUAKBAAJQZDAD-UHFFFAOYSA-N
XLogP3.88
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
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

3-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 6914701
6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 134117879
5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 46812747
N-(4-chloro-3-nitrophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 46812874
2-[(3-nitrophenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41176704
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 30010395
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 25330286
2-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole
CID 97213392
methyl 2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1134928
2-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 71880150
4-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-2-(5-methylfuran-2-yl)-1,3-thiazole
CID 46445354
5-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 24573959

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole?
The IUPAC name of 4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole (CID 47007559) is 4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole.
What is the SMILES notation for 4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole?
The canonical SMILES for 4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole is Cc1nc(SCc2ccc([N+](=O)[O-])cc2)n(CC2CCCO2)c1C.
What is the InChIKey of 4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole?
The InChIKey is OXUAKBAAJQZDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-13(2)19(10-16-4-3-9-23-16)17(18-12)24-11-14-5-7-15(8-6-14)20(21)22/h5-8,16H,3-4,9-11H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole?
4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole has a molecular weight of 347.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)imidazole is sourced from PubChem (CID 47007559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).