2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole

C16H10ClF6N3O3S2 — CID 157447165

IUPAC2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1ccc(-c2csc(-c3nnc(CCC(F)(F)F)o3)n2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H10ClF6N3O3S2/c17-10-5-8(7-31(27,28)16(21,22)23)1-2-9(10)11-6-30-14(24-11)13-26-25-12(29-13)3-4-15(18,19)20/h1-2,5-6H,3-4,7H2
InChIKeyBSIXXRZCHNLFNF-UHFFFAOYSA-N
MW505.85 g/mol
LogP5.44
Rot. Bonds6

About 2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole

2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole (PubChem CID 157447165) has the molecular formula C16H10ClF6N3O3S2 and a molecular weight of 505.85 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole
PubChem CID157447165
Molecular FormulaC16H10ClF6N3O3S2
Molecular Weight505.85 g/mol
Exact Mass504.98
IUPAC Name2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1ccc(-c2csc(-c3nnc(CCC(F)(F)F)o3)n2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H10ClF6N3O3S2/c17-10-5-8(7-31(27,28)16(21,22)23)1-2-9(10)11-6-30-14(24-11)13-26-25-12(29-13)3-4-15(18,19)20/h1-2,5-6H,3-4,7H2
InChIKeyBSIXXRZCHNLFNF-UHFFFAOYSA-N
XLogP5.44
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.85
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole (CID 157447165) is 2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole is O=S(=O)(Cc1ccc(-c2csc(-c3nnc(CCC(F)(F)F)o3)n2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole?
The InChIKey is BSIXXRZCHNLFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF6N3O3S2/c17-10-5-8(7-31(27,28)16(21,22)23)1-2-9(10)11-6-30-14(24-11)13-26-25-12(29-13)3-4-15(18,19)20/h1-2,5-6H,3-4,7H2.
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole?
2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole has a molecular weight of 505.85 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 157447165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).