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

C21H16N2O2S — CID 8003967

IUPAC2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccc[nH]1
InChIInChI=1S/C21H16N2O2S/c24-18(17-12-7-13-22-17)14-26-21-23-19(15-8-3-1-4-9-15)20(25-21)16-10-5-2-6-11-16/h1-13,22H,14H2
InChIKeyLJWUCVRMKVFGQW-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.31
Rot. Bonds6

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

2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 8003967) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
PubChem CID8003967
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccc[nH]1
InChIInChI=1S/C21H16N2O2S/c24-18(17-12-7-13-22-17)14-26-21-23-19(15-8-3-1-4-9-15)20(25-21)16-10-5-2-6-11-16/h1-13,22H,14H2
InChIKeyLJWUCVRMKVFGQW-UHFFFAOYSA-N
XLogP5.31
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-Diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 776898
2-({[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}thio)-N-(pyridin-3-ylmethyl)acetamide
CID 3240583
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 3928154
N-cyclopropyl-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 16309293
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-2-ylmethyl)acetamide
CID 20860499
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide
CID 2409321
2-((4,5-Diphenyl-1,3-oxazol-2-yl)thio)ethanamine
CID 324144
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 2141448
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-2-ylmethyl)acetamide
CID 5309424
N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide
CID 71536111
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2099333
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide
CID 3244123

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (CID 8003967) is 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccc[nH]1.
What is the InChIKey of 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is LJWUCVRMKVFGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c24-18(17-12-7-13-22-17)14-26-21-23-19(15-8-3-1-4-9-15)20(25-21)16-10-5-2-6-11-16/h1-13,22H,14H2.
What are the key properties of 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 360.44 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 8003967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).