4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde

C19H18N2O2S — CID 46479695

IUPAC4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nccn1-c1cccc(C)c1
InChIInChI=1S/C19H18N2O2S/c1-14-4-3-5-17(10-14)21-9-8-20-19(21)24-13-16-11-15(12-22)6-7-18(16)23-2/h3-12H,13H2,1-2H3
InChIKeyZSXZYPCEZKNSBA-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.29
Rot. Bonds6

About 4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde

4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde (PubChem CID 46479695) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde
PubChem CID46479695
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nccn1-c1cccc(C)c1
InChIInChI=1S/C19H18N2O2S/c1-14-4-3-5-17(10-14)21-9-8-20-19(21)24-13-16-11-15(12-22)6-7-18(16)23-2/h3-12H,13H2,1-2H3
InChIKeyZSXZYPCEZKNSBA-UHFFFAOYSA-N
XLogP4.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfanyl-1-(3-methylphenyl)imidazole
CID 52557983
4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde
CID 46479320
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40665339
3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778710
1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone
CID 24579905
4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde
CID 46479373
N-[(2-methoxyphenyl)methyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46677166
2-(4-methoxyphenyl)-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 33011957
3-methyl-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46540725
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9263793
3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55754060
3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55753603

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde (CID 46479695) is 4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde is COc1ccc(C=O)cc1CSc1nccn1-c1cccc(C)c1.
What is the InChIKey of 4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde?
The InChIKey is ZSXZYPCEZKNSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-14-4-3-5-17(10-14)21-9-8-20-19(21)24-13-16-11-15(12-22)6-7-18(16)23-2/h3-12H,13H2,1-2H3.
What are the key properties of 4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde?
4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde has a molecular weight of 338.43 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzaldehyde is sourced from PubChem (CID 46479695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).