2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone

C23H17NO4S2 — CID 1251630

IUPAC2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17NO4S2/c25-20(17-10-4-1-5-11-17)16-29-23-22(30(26,27)19-14-8-3-9-15-19)24-21(28-23)18-12-6-2-7-13-18/h1-15H,16H2
InChIKeyQDFFHIGGEACNEW-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.15
Rot. Bonds7

About 2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone

2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone (PubChem CID 1251630) has the molecular formula C23H17NO4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone
PubChem CID1251630
Molecular FormulaC23H17NO4S2
Molecular Weight435.53 g/mol
Exact Mass435.06
IUPAC Name2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17NO4S2/c25-20(17-10-4-1-5-11-17)16-29-23-22(30(26,27)19-14-8-3-9-15-19)24-21(28-23)18-12-6-2-7-13-18/h1-15H,16H2
InChIKeyQDFFHIGGEACNEW-UHFFFAOYSA-N
XLogP5.15
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone (CID 1251630) is 2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone is O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone?
The InChIKey is QDFFHIGGEACNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4S2/c25-20(17-10-4-1-5-11-17)16-29-23-22(30(26,27)19-14-8-3-9-15-19)24-21(28-23)18-12-6-2-7-13-18/h1-15H,16H2.
What are the key properties of 2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone?
2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone has a molecular weight of 435.53 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1251630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).