2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole

C38H28N2O2S2 — CID 4108977

IUPAC2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole
SMILESc1ccc(-c2nc(SCc3ccc(CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)cc3)oc2-c2ccccc2)cc1
InChIInChI=1S/C38H28N2O2S2/c1-5-13-29(14-6-1)33-35(31-17-9-3-10-18-31)41-37(39-33)43-25-27-21-23-28(24-22-27)26-44-38-40-34(30-15-7-2-8-16-30)36(42-38)32-19-11-4-12-20-32/h1-24H,25-26H2
InChIKeyXKOSSIDIZNMRIZ-UHFFFAOYSA-N
MW608.79 g/mol
LogP10.92
Rot. Bonds10

About 2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole

2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole (PubChem CID 4108977) has the molecular formula C38H28N2O2S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is 2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole
PubChem CID4108977
Molecular FormulaC38H28N2O2S2
Molecular Weight608.79 g/mol
Exact Mass608.16
IUPAC Name2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole
SMILESc1ccc(-c2nc(SCc3ccc(CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)cc3)oc2-c2ccccc2)cc1
InChIInChI=1S/C38H28N2O2S2/c1-5-13-29(14-6-1)33-35(31-17-9-3-10-18-31)41-37(39-33)43-25-27-21-23-28(24-22-27)26-44-38-40-34(30-15-7-2-8-16-30)36(42-38)32-19-11-4-12-20-32/h1-24H,25-26H2
InChIKeyXKOSSIDIZNMRIZ-UHFFFAOYSA-N
XLogP10.92
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole?
The IUPAC name of 2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole (CID 4108977) is 2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole?
The canonical SMILES for 2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole is c1ccc(-c2nc(SCc3ccc(CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)cc3)oc2-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole?
The InChIKey is XKOSSIDIZNMRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O2S2/c1-5-13-29(14-6-1)33-35(31-17-9-3-10-18-31)41-37(39-33)43-25-27-21-23-28(24-22-27)26-44-38-40-34(30-15-7-2-8-16-30)36(42-38)32-19-11-4-12-20-32/h1-24H,25-26H2.
What are the key properties of 2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole?
2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole has a molecular weight of 608.79 g/mol, XLogP of 10.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole is sourced from PubChem (CID 4108977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).