ethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate

C15H16N2O4S — CID 54096584

IUPACethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(C=O)nc1SCc1ccc(OC)cc1
InChIInChI=1S/C15H16N2O4S/c1-3-21-15(19)13-14(17-12(8-18)16-13)22-9-10-4-6-11(20-2)7-5-10/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyMXNONRUNDUOSRP-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.70
Rot. Bonds7

About ethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate

ethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate (PubChem CID 54096584) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is ethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate
PubChem CID54096584
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Nameethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(C=O)nc1SCc1ccc(OC)cc1
InChIInChI=1S/C15H16N2O4S/c1-3-21-15(19)13-14(17-12(8-18)16-13)22-9-10-4-6-11(20-2)7-5-10/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyMXNONRUNDUOSRP-UHFFFAOYSA-N
XLogP2.70
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate (CID 54096584) is ethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]c(C=O)nc1SCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
The InChIKey is MXNONRUNDUOSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-3-21-15(19)13-14(17-12(8-18)16-13)22-9-10-4-6-11(20-2)7-5-10/h4-8H,3,9H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
ethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 54096584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).