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

C24H26N2OS — CID 20853057

IUPAC2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole
SMILESCc1cccc(Cn2cccc2C2=NC(CSCc3ccccc3C)CO2)c1
InChIInChI=1S/C24H26N2OS/c1-18-7-5-9-20(13-18)14-26-12-6-11-23(26)24-25-22(15-27-24)17-28-16-21-10-4-3-8-19(21)2/h3-13,22H,14-17H2,1-2H3
InChIKeyUYZHTYOYQRFPJQ-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.23
Rot. Bonds7

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

2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole (PubChem CID 20853057) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole
PubChem CID20853057
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole
SMILESCc1cccc(Cn2cccc2C2=NC(CSCc3ccccc3C)CO2)c1
InChIInChI=1S/C24H26N2OS/c1-18-7-5-9-20(13-18)14-26-12-6-11-23(26)24-25-22(15-27-24)17-28-16-21-10-4-3-8-19(21)2/h3-13,22H,14-17H2,1-2H3
InChIKeyUYZHTYOYQRFPJQ-UHFFFAOYSA-N
XLogP5.23
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole (CID 20853057) is 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole is Cc1cccc(Cn2cccc2C2=NC(CSCc3ccccc3C)CO2)c1.
What is the InChIKey of 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is UYZHTYOYQRFPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-18-7-5-9-20(13-18)14-26-12-6-11-23(26)24-25-22(15-27-24)17-28-16-21-10-4-3-8-19(21)2/h3-13,22H,14-17H2,1-2H3.
What are the key properties of 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole?
2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 390.55 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-[(2-methylphenyl)methylsulfanylmethyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 20853057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).