4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole

C16H13NO3S2 — CID 682600

IUPAC4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole
SMILESCSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13NO3S2/c1-21-16-15(22(18,19)13-10-6-3-7-11-13)17-14(20-16)12-8-4-2-5-9-12/h2-11H,1H3
InChIKeySAVQTFTZDDSNCH-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.90
Rot. Bonds4

About 4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole

4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole (PubChem CID 682600) has the molecular formula C16H13NO3S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole
PubChem CID682600
Molecular FormulaC16H13NO3S2
Molecular Weight331.42 g/mol
Exact Mass331.03
IUPAC Name4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole
SMILESCSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13NO3S2/c1-21-16-15(22(18,19)13-10-6-3-7-11-13)17-14(20-16)12-8-4-2-5-9-12/h2-11H,1H3
InChIKeySAVQTFTZDDSNCH-UHFFFAOYSA-N
XLogP3.90
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole?
The IUPAC name of 4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole (CID 682600) is 4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole is CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole?
The InChIKey is SAVQTFTZDDSNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S2/c1-21-16-15(22(18,19)13-10-6-3-7-11-13)17-14(20-16)12-8-4-2-5-9-12/h2-11H,1H3.
What are the key properties of 4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole?
4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole has a molecular weight of 331.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 682600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).