4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine

C28H21FN2O3S2 — CID 54029220

IUPAC4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
SMILESCS(=O)(=O)c1ccc(-c2sc(Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H21FN2O3S2/c1-36(32,33)25-17-9-20(10-18-25)27-26(19-7-11-21(29)12-8-19)31-28(35-27)30-22-13-15-24(16-14-22)34-23-5-3-2-4-6-23/h2-18H,1H3,(H,30,31)
InChIKeyLEJOPZDETGINRP-UHFFFAOYSA-N
MW516.62 g/mol
LogP7.56
Rot. Bonds7

About 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 54029220) has the molecular formula C28H21FN2O3S2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
PubChem CID54029220
Molecular FormulaC28H21FN2O3S2
Molecular Weight516.62 g/mol
Exact Mass516.10
IUPAC Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
SMILESCS(=O)(=O)c1ccc(-c2sc(Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H21FN2O3S2/c1-36(32,33)25-17-9-20(10-18-25)27-26(19-7-11-21(29)12-8-19)31-28(35-27)30-22-13-15-24(16-14-22)34-23-5-3-2-4-6-23/h2-18H,1H3,(H,30,31)
InChIKeyLEJOPZDETGINRP-UHFFFAOYSA-N
XLogP7.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine (CID 54029220) is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine is CS(=O)(=O)c1ccc(-c2sc(Nc3ccc(Oc4ccccc4)cc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is LEJOPZDETGINRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O3S2/c1-36(32,33)25-17-9-20(10-18-25)27-26(19-7-11-21(29)12-8-19)31-28(35-27)30-22-13-15-24(16-14-22)34-23-5-3-2-4-6-23/h2-18H,1H3,(H,30,31).
What are the key properties of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine?
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 516.62 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 54029220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).