7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C23H16F2N4O2S — CID 4769324

IUPAC7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1nnc2n1N=C(c1ccccc1)C(=Cc1ccc(COc3ccc(F)cc3F)o1)S2
InChIInChI=1S/C23H16F2N4O2S/c1-14-26-27-23-29(14)28-22(15-5-3-2-4-6-15)21(32-23)12-17-8-9-18(31-17)13-30-20-10-7-16(24)11-19(20)25/h2-12H,13H2,1H3
InChIKeyOQODNPZVAJFYOF-UHFFFAOYSA-N
MW450.47 g/mol
LogP5.44
Rot. Bonds5

About 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 4769324) has the molecular formula C23H16F2N4O2S and a molecular weight of 450.47 g/mol. Its IUPAC name is 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID4769324
Molecular FormulaC23H16F2N4O2S
Molecular Weight450.47 g/mol
Exact Mass450.10
IUPAC Name7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1nnc2n1N=C(c1ccccc1)C(=Cc1ccc(COc3ccc(F)cc3F)o1)S2
InChIInChI=1S/C23H16F2N4O2S/c1-14-26-27-23-29(14)28-22(15-5-3-2-4-6-15)21(32-23)12-17-8-9-18(31-17)13-30-20-10-7-16(24)11-19(20)25/h2-12H,13H2,1H3
InChIKeyOQODNPZVAJFYOF-UHFFFAOYSA-N
XLogP5.44
TPSA65.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.47
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 4769324) is 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1nnc2n1N=C(c1ccccc1)C(=Cc1ccc(COc3ccc(F)cc3F)o1)S2.
What is the InChIKey of 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is OQODNPZVAJFYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O2S/c1-14-26-27-23-29(14)28-22(15-5-3-2-4-6-15)21(32-23)12-17-8-9-18(31-17)13-30-20-10-7-16(24)11-19(20)25/h2-12H,13H2,1H3.
What are the key properties of 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 450.47 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]methylidene]-3-methyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 4769324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).