4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole

C20H14FNO3S3 — CID 1250832

IUPAC4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole
SMILESO=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1SCc1ccc(F)cc1
InChIInChI=1S/C20H14FNO3S3/c21-15-10-8-14(9-11-15)13-27-20-19(22-18(25-20)17-7-4-12-26-17)28(23,24)16-5-2-1-3-6-16/h1-12H,13H2
InChIKeyMWMALQKGEGRQED-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.67
Rot. Bonds6

About 4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole

4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole (PubChem CID 1250832) has the molecular formula C20H14FNO3S3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole
PubChem CID1250832
Molecular FormulaC20H14FNO3S3
Molecular Weight431.54 g/mol
Exact Mass431.01
IUPAC Name4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole
SMILESO=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1SCc1ccc(F)cc1
InChIInChI=1S/C20H14FNO3S3/c21-15-10-8-14(9-11-15)13-27-20-19(22-18(25-20)17-7-4-12-26-17)28(23,24)16-5-2-1-3-6-16/h1-12H,13H2
InChIKeyMWMALQKGEGRQED-UHFFFAOYSA-N
XLogP5.67
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole (CID 1250832) is 4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole is O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1SCc1ccc(F)cc1.
What is the InChIKey of 4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is MWMALQKGEGRQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO3S3/c21-15-10-8-14(9-11-15)13-27-20-19(22-18(25-20)17-7-4-12-26-17)28(23,24)16-5-2-1-3-6-16/h1-12H,13H2.
What are the key properties of 4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole?
4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 431.54 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-[(4-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 1250832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).