5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole

C21H16ClNO4S2 — CID 2157210

IUPAC5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCc2ccccc2Cl)cc1
InChIInChI=1S/C21H16ClNO4S2/c1-14-8-10-16(11-9-14)29(24,25)20-21(27-19(23-20)18-7-4-12-26-18)28-13-15-5-2-3-6-17(15)22/h2-12H,13H2,1H3
InChIKeyZTFZUOOCKUHSRB-UHFFFAOYSA-N
MW445.95 g/mol
LogP6.02
Rot. Bonds6

About 5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole

5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole (PubChem CID 2157210) has the molecular formula C21H16ClNO4S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
PubChem CID2157210
Molecular FormulaC21H16ClNO4S2
Molecular Weight445.95 g/mol
Exact Mass445.02
IUPAC Name5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCc2ccccc2Cl)cc1
InChIInChI=1S/C21H16ClNO4S2/c1-14-8-10-16(11-9-14)29(24,25)20-21(27-19(23-20)18-7-4-12-26-18)28-13-15-5-2-3-6-17(15)22/h2-12H,13H2,1H3
InChIKeyZTFZUOOCKUHSRB-UHFFFAOYSA-N
XLogP6.02
TPSA73.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole (CID 2157210) is 5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole is Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCc2ccccc2Cl)cc1.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The InChIKey is ZTFZUOOCKUHSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4S2/c1-14-8-10-16(11-9-14)29(24,25)20-21(27-19(23-20)18-7-4-12-26-18)28-13-15-5-2-3-6-17(15)22/h2-12H,13H2,1H3.
What are the key properties of 5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole has a molecular weight of 445.95 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfanyl]-2-(furan-2-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole is sourced from PubChem (CID 2157210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).