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

C23H17ClFNO3S2 — CID 22911888

IUPAC2-[(4-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(COc3ccc(Cl)cc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H17ClFNO3S2/c1-31(27,28)20-12-4-16(5-13-20)23-22(15-2-8-18(25)9-3-15)26-21(30-23)14-29-19-10-6-17(24)7-11-19/h2-13H,14H2,1H3
InChIKeyLNTPQRPQLBRCHL-UHFFFAOYSA-N
MW473.98 g/mol
LogP6.25
Rot. Bonds6

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

2-[(4-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 22911888) has the molecular formula C23H17ClFNO3S2 and a molecular weight of 473.98 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
PubChem CID22911888
Molecular FormulaC23H17ClFNO3S2
Molecular Weight473.98 g/mol
Exact Mass473.03
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(COc3ccc(Cl)cc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H17ClFNO3S2/c1-31(27,28)20-12-4-16(5-13-20)23-22(15-2-8-18(25)9-3-15)26-21(30-23)14-29-19-10-6-17(24)7-11-19/h2-13H,14H2,1H3
InChIKeyLNTPQRPQLBRCHL-UHFFFAOYSA-N
XLogP6.25
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (CID 22911888) is 2-[(4-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is CS(=O)(=O)c1ccc(-c2sc(COc3ccc(Cl)cc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is LNTPQRPQLBRCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFNO3S2/c1-31(27,28)20-12-4-16(5-13-20)23-22(15-2-8-18(25)9-3-15)26-21(30-23)14-29-19-10-6-17(24)7-11-19/h2-13H,14H2,1H3.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
2-[(4-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 473.98 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 22911888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).