2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C24H22N2O2S — CID 3641827

IUPAC2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(C)n1C
InChIInChI=1S/C24H22N2O2S/c1-16-14-20(17(2)26(16)3)21(27)15-29-24-25-22(18-10-6-4-7-11-18)23(28-24)19-12-8-5-9-13-19/h4-14H,15H2,1-3H3
InChIKeyDBJHJKKLCDJAPI-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.94
Rot. Bonds6

About 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 3641827) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID3641827
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(C)n1C
InChIInChI=1S/C24H22N2O2S/c1-16-14-20(17(2)26(16)3)21(27)15-29-24-25-22(18-10-6-4-7-11-18)23(28-24)19-12-8-5-9-13-19/h4-14H,15H2,1-3H3
InChIKeyDBJHJKKLCDJAPI-UHFFFAOYSA-N
XLogP5.94
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 3636408
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl chloride
CID 54148093
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7661213
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 5037309
2-naphthalen-2-ylsulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7402831
4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride
CID 43833962
N-(2,3-dimethylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 2268105
5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid
CID 45468337
N-(3-chloro-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 5024827
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2609655
N-cyclopentyl-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 3964090
(E)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-6-methoxy-5-methylhex-3-en-2-one
CID 170076797

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 3641827) is 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(C)n1C.
What is the InChIKey of 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is DBJHJKKLCDJAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-16-14-20(17(2)26(16)3)21(27)15-29-24-25-22(18-10-6-4-7-11-18)23(28-24)19-12-8-5-9-13-19/h4-14H,15H2,1-3H3.
What are the key properties of 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 402.52 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 3641827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).