2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole

C23H17ClFNOS2 — CID 54273253

IUPAC2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole
SMILESCSc1ccc(-c2sc(COc3cccc(Cl)c3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H17ClFNOS2/c1-28-20-11-7-16(8-12-20)23-22(15-5-9-18(25)10-6-15)26-21(29-23)14-27-19-4-2-3-17(24)13-19/h2-13H,14H2,1H3
InChIKeyRLQICSDCJNJINR-UHFFFAOYSA-N
MW441.98 g/mol
LogP7.57
Rot. Bonds6

About 2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole

2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole (PubChem CID 54273253) has the molecular formula C23H17ClFNOS2 and a molecular weight of 441.98 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole
PubChem CID54273253
Molecular FormulaC23H17ClFNOS2
Molecular Weight441.98 g/mol
Exact Mass441.04
IUPAC Name2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole
SMILESCSc1ccc(-c2sc(COc3cccc(Cl)c3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H17ClFNOS2/c1-28-20-11-7-16(8-12-20)23-22(15-5-9-18(25)10-6-15)26-21(29-23)14-27-19-4-2-3-17(24)13-19/h2-13H,14H2,1H3
InChIKeyRLQICSDCJNJINR-UHFFFAOYSA-N
XLogP7.57
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole (CID 54273253) is 2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole is CSc1ccc(-c2sc(COc3cccc(Cl)c3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole?
The InChIKey is RLQICSDCJNJINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFNOS2/c1-28-20-11-7-16(8-12-20)23-22(15-5-9-18(25)10-6-15)26-21(29-23)14-27-19-4-2-3-17(24)13-19/h2-13H,14H2,1H3.
What are the key properties of 2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole?
2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole has a molecular weight of 441.98 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,3-thiazole is sourced from PubChem (CID 54273253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).