2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole

C22H14F3NS2 — CID 58849427

IUPAC2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole
SMILESFc1ccc(C(Sc2nccs2)(c2ccc(F)cc2)c2ccccc2F)cc1
InChIInChI=1S/C22H14F3NS2/c23-17-9-5-15(6-10-17)22(28-21-26-13-14-27-21,16-7-11-18(24)12-8-16)19-3-1-2-4-20(19)25/h1-14H
InChIKeyXGJPJQAOQXRKTO-UHFFFAOYSA-N
MW413.49 g/mol
LogP6.64
Rot. Bonds5

About 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole

2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole (PubChem CID 58849427) has the molecular formula C22H14F3NS2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole
PubChem CID58849427
Molecular FormulaC22H14F3NS2
Molecular Weight413.49 g/mol
Exact Mass413.05
IUPAC Name2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole
SMILESFc1ccc(C(Sc2nccs2)(c2ccc(F)cc2)c2ccccc2F)cc1
InChIInChI=1S/C22H14F3NS2/c23-17-9-5-15(6-10-17)22(28-21-26-13-14-27-21,16-7-11-18(24)12-8-16)19-3-1-2-4-20(19)25/h1-14H
InChIKeyXGJPJQAOQXRKTO-UHFFFAOYSA-N
XLogP6.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole?
The IUPAC name of 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole (CID 58849427) is 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole?
The canonical SMILES for 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole is Fc1ccc(C(Sc2nccs2)(c2ccc(F)cc2)c2ccccc2F)cc1.
What is the InChIKey of 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole?
The InChIKey is XGJPJQAOQXRKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NS2/c23-17-9-5-15(6-10-17)22(28-21-26-13-14-27-21,16-7-11-18(24)12-8-16)19-3-1-2-4-20(19)25/h1-14H.
What are the key properties of 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole?
2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole has a molecular weight of 413.49 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 58849427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).