5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole

C18H13FN2O3S3 — CID 47024297

IUPAC5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole
SMILESO=S(=O)(Cc1csc(-c2cccs2)n1)Cc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C18H13FN2O3S3/c19-13-5-3-12(4-6-13)15-8-20-17(24-15)11-27(22,23)10-14-9-26-18(21-14)16-2-1-7-25-16/h1-9H,10-11H2
InChIKeyYJGMHJCSVQENPZ-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.78
Rot. Bonds6

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

5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole (PubChem CID 47024297) has the molecular formula C18H13FN2O3S3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole
PubChem CID47024297
Molecular FormulaC18H13FN2O3S3
Molecular Weight420.51 g/mol
Exact Mass420.01
IUPAC Name5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole
SMILESO=S(=O)(Cc1csc(-c2cccs2)n1)Cc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C18H13FN2O3S3/c19-13-5-3-12(4-6-13)15-8-20-17(24-15)11-27(22,23)10-14-9-26-18(21-14)16-2-1-7-25-16/h1-9H,10-11H2
InChIKeyYJGMHJCSVQENPZ-UHFFFAOYSA-N
XLogP4.78
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole?
The IUPAC name of 5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole (CID 47024297) is 5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole?
The canonical SMILES for 5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole is O=S(=O)(Cc1csc(-c2cccs2)n1)Cc1ncc(-c2ccc(F)cc2)o1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole?
The InChIKey is YJGMHJCSVQENPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3S3/c19-13-5-3-12(4-6-13)15-8-20-17(24-15)11-27(22,23)10-14-9-26-18(21-14)16-2-1-7-25-16/h1-9H,10-11H2.
What are the key properties of 5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole?
5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole has a molecular weight of 420.51 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylsulfonylmethyl]-1,3-oxazole is sourced from PubChem (CID 47024297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).