2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone

C19H12F3N3O3S2 — CID 68508734

IUPAC2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESCc1nc(COc2ccc(-c3noc(-c4ccc(C(=O)C(F)(F)F)s4)n3)cc2)cs1
InChIInChI=1S/C19H12F3N3O3S2/c1-10-23-12(9-29-10)8-27-13-4-2-11(3-5-13)17-24-18(28-25-17)15-7-6-14(30-15)16(26)19(20,21)22/h2-7,9H,8H2,1H3
InChIKeyZVBJIMGUENVIJP-UHFFFAOYSA-N
MW451.45 g/mol
LogP5.55
Rot. Bonds6

About 2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone

2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (PubChem CID 68508734) has the molecular formula C19H12F3N3O3S2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
PubChem CID68508734
Molecular FormulaC19H12F3N3O3S2
Molecular Weight451.45 g/mol
Exact Mass451.03
IUPAC Name2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESCc1nc(COc2ccc(-c3noc(-c4ccc(C(=O)C(F)(F)F)s4)n3)cc2)cs1
InChIInChI=1S/C19H12F3N3O3S2/c1-10-23-12(9-29-10)8-27-13-4-2-11(3-5-13)17-24-18(28-25-17)15-7-6-14(30-15)16(26)19(20,21)22/h2-7,9H,8H2,1H3
InChIKeyZVBJIMGUENVIJP-UHFFFAOYSA-N
XLogP5.55
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (CID 68508734) is 2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is Cc1nc(COc2ccc(-c3noc(-c4ccc(C(=O)C(F)(F)F)s4)n3)cc2)cs1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The InChIKey is ZVBJIMGUENVIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3S2/c1-10-23-12(9-29-10)8-27-13-4-2-11(3-5-13)17-24-18(28-25-17)15-7-6-14(30-15)16(26)19(20,21)22/h2-7,9H,8H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone has a molecular weight of 451.45 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 68508734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).