2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole

C23H16Cl2FNO3S2 — CID 10229202

IUPAC2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(COc3cc(Cl)cc(Cl)c3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H16Cl2FNO3S2/c1-32(28,29)20-8-4-15(5-9-20)23-22(14-2-6-18(26)7-3-14)27-21(31-23)13-30-19-11-16(24)10-17(25)12-19/h2-12H,13H2,1H3
InChIKeyXDFQOAFLRJSBEX-UHFFFAOYSA-N
MW508.42 g/mol
LogP6.91
Rot. Bonds6

About 2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole

2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 10229202) has the molecular formula C23H16Cl2FNO3S2 and a molecular weight of 508.42 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
PubChem CID10229202
Molecular FormulaC23H16Cl2FNO3S2
Molecular Weight508.42 g/mol
Exact Mass506.99
IUPAC Name2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(COc3cc(Cl)cc(Cl)c3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H16Cl2FNO3S2/c1-32(28,29)20-8-4-15(5-9-20)23-22(14-2-6-18(26)7-3-14)27-21(31-23)13-30-19-11-16(24)10-17(25)12-19/h2-12H,13H2,1H3
InChIKeyXDFQOAFLRJSBEX-UHFFFAOYSA-N
XLogP6.91
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (CID 10229202) is 2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is CS(=O)(=O)c1ccc(-c2sc(COc3cc(Cl)cc(Cl)c3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is XDFQOAFLRJSBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FNO3S2/c1-32(28,29)20-8-4-15(5-9-20)23-22(14-2-6-18(26)7-3-14)27-21(31-23)13-30-19-11-16(24)10-17(25)12-19/h2-12H,13H2,1H3.
What are the key properties of 2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 508.42 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 10229202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).