3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one

C22H12F3N3O3S — CID 46395015

IUPAC3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1
InChIInChI=1S/C22H12F3N3O3S/c23-22(24,25)14-7-5-12(6-8-14)20-27-18(31-28-20)10-19-26-16(11-32-19)15-9-13-3-1-2-4-17(13)30-21(15)29/h1-9,11H,10H2
InChIKeyUDTTZLVNQHXXPF-UHFFFAOYSA-N
MW455.42 g/mol
LogP5.58
Rot. Bonds4

About 3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 46395015) has the molecular formula C22H12F3N3O3S and a molecular weight of 455.42 g/mol. Its IUPAC name is 3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID46395015
Molecular FormulaC22H12F3N3O3S
Molecular Weight455.42 g/mol
Exact Mass455.06
IUPAC Name3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1
InChIInChI=1S/C22H12F3N3O3S/c23-22(24,25)14-7-5-12(6-8-14)20-27-18(31-28-20)10-19-26-16(11-32-19)15-9-13-3-1-2-4-17(13)30-21(15)29/h1-9,11H,10H2
InChIKeyUDTTZLVNQHXXPF-UHFFFAOYSA-N
XLogP5.58
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one (CID 46395015) is 3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)n1.
What is the InChIKey of 3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is UDTTZLVNQHXXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3N3O3S/c23-22(24,25)14-7-5-12(6-8-14)20-27-18(31-28-20)10-19-26-16(11-32-19)15-9-13-3-1-2-4-17(13)30-21(15)29/h1-9,11H,10H2.
What are the key properties of 3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 455.42 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 46395015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).