4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole

C18H22N2OS — CID 3236919

IUPAC4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCCSCC1COC(c2cccn2Cc2ccc(C)cc2)=N1
InChIInChI=1S/C18H22N2OS/c1-3-22-13-16-12-21-18(19-16)17-5-4-10-20(17)11-15-8-6-14(2)7-9-15/h4-10,16H,3,11-13H2,1-2H3
InChIKeyDCSURIAVXWVBER-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.74
Rot. Bonds6

About 4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole

4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 3236919) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID3236919
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCCSCC1COC(c2cccn2Cc2ccc(C)cc2)=N1
InChIInChI=1S/C18H22N2OS/c1-3-22-13-16-12-21-18(19-16)17-5-4-10-20(17)11-15-8-6-14(2)7-9-15/h4-10,16H,3,11-13H2,1-2H3
InChIKeyDCSURIAVXWVBER-UHFFFAOYSA-N
XLogP3.74
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole (CID 3236919) is 4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole is CCSCC1COC(c2cccn2Cc2ccc(C)cc2)=N1.
What is the InChIKey of 4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is DCSURIAVXWVBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-3-22-13-16-12-21-18(19-16)17-5-4-10-20(17)11-15-8-6-14(2)7-9-15/h4-10,16H,3,11-13H2,1-2H3.
What are the key properties of 4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 314.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 3236919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).