4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole

C22H15ClFNS2 — CID 71671044

IUPAC4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole
SMILESFc1ccc(-c2sc(-c3ccc(Cl)cc3)nc2SCc2ccccc2)cc1
InChIInChI=1S/C22H15ClFNS2/c23-18-10-6-17(7-11-18)21-25-22(26-14-15-4-2-1-3-5-15)20(27-21)16-8-12-19(24)13-9-16/h1-13H,14H2
InChIKeyQHCGFIJYAQFKCZ-UHFFFAOYSA-N
MW411.95 g/mol
LogP7.56
Rot. Bonds5

About 4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole

4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole (PubChem CID 71671044) has the molecular formula C22H15ClFNS2 and a molecular weight of 411.95 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole
PubChem CID71671044
Molecular FormulaC22H15ClFNS2
Molecular Weight411.95 g/mol
Exact Mass411.03
IUPAC Name4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole
SMILESFc1ccc(-c2sc(-c3ccc(Cl)cc3)nc2SCc2ccccc2)cc1
InChIInChI=1S/C22H15ClFNS2/c23-18-10-6-17(7-11-18)21-25-22(26-14-15-4-2-1-3-5-15)20(27-21)16-8-12-19(24)13-9-16/h1-13H,14H2
InChIKeyQHCGFIJYAQFKCZ-UHFFFAOYSA-N
XLogP7.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole?
The IUPAC name of 4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole (CID 71671044) is 4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole is Fc1ccc(-c2sc(-c3ccc(Cl)cc3)nc2SCc2ccccc2)cc1.
What is the InChIKey of 4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole?
The InChIKey is QHCGFIJYAQFKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNS2/c23-18-10-6-17(7-11-18)21-25-22(26-14-15-4-2-1-3-5-15)20(27-21)16-8-12-19(24)13-9-16/h1-13H,14H2.
What are the key properties of 4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole?
4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole has a molecular weight of 411.95 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 71671044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).