5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole

C18H13ClF3NO2S2 — CID 2743885

IUPAC5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)Cc1ncc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H13ClF3NO2S2/c19-15-6-4-13(5-7-15)16-9-23-17(26-16)11-27(24,25)10-12-2-1-3-14(8-12)18(20,21)22/h1-9H,10-11H2
InChIKeyLSVFVGKTTMHNGC-UHFFFAOYSA-N
MW431.89 g/mol
LogP5.60
Rot. Bonds5

About 5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole

5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole (PubChem CID 2743885) has the molecular formula C18H13ClF3NO2S2 and a molecular weight of 431.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole
PubChem CID2743885
Molecular FormulaC18H13ClF3NO2S2
Molecular Weight431.89 g/mol
Exact Mass431.00
IUPAC Name5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole
SMILESO=S(=O)(Cc1cccc(C(F)(F)F)c1)Cc1ncc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H13ClF3NO2S2/c19-15-6-4-13(5-7-15)16-9-23-17(26-16)11-27(24,25)10-12-2-1-3-14(8-12)18(20,21)22/h1-9H,10-11H2
InChIKeyLSVFVGKTTMHNGC-UHFFFAOYSA-N
XLogP5.60
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.89
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
The IUPAC name of 5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole (CID 2743885) is 5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole is O=S(=O)(Cc1cccc(C(F)(F)F)c1)Cc1ncc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
The InChIKey is LSVFVGKTTMHNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO2S2/c19-15-6-4-13(5-7-15)16-9-23-17(26-16)11-27(24,25)10-12-2-1-3-14(8-12)18(20,21)22/h1-9H,10-11H2.
What are the key properties of 5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole has a molecular weight of 431.89 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 2743885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).