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

C23H15F2N5O4S — CID 19575122

IUPAC(7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(OCc2ccc(/C=C3/Sc4nnc(C(F)F)n4N=C3c3ccccc3)o2)cc1
InChIInChI=1S/C23H15F2N5O4S/c24-21(25)22-26-27-23-29(22)28-20(14-4-2-1-3-5-14)19(35-23)12-17-10-11-18(34-17)13-33-16-8-6-15(7-9-16)30(31)32/h1-12,21H,13H2/b19-12+
InChIKeyOZRCFJDTUWLAQA-XDHOZWIPSA-N
MW495.47 g/mol
LogP5.70
Rot. Bonds7

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

(7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 19575122) has the molecular formula C23H15F2N5O4S and a molecular weight of 495.47 g/mol. Its IUPAC name is (7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name(7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID19575122
Molecular FormulaC23H15F2N5O4S
Molecular Weight495.47 g/mol
Exact Mass495.08
IUPAC Name(7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(OCc2ccc(/C=C3/Sc4nnc(C(F)F)n4N=C3c3ccccc3)o2)cc1
InChIInChI=1S/C23H15F2N5O4S/c24-21(25)22-26-27-23-29(22)28-20(14-4-2-1-3-5-14)19(35-23)12-17-10-11-18(34-17)13-33-16-8-6-15(7-9-16)30(31)32/h1-12,21H,13H2/b19-12+
InChIKeyOZRCFJDTUWLAQA-XDHOZWIPSA-N
XLogP5.70
TPSA108.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of (7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 19575122) is (7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for (7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for (7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is O=[N+]([O-])c1ccc(OCc2ccc(/C=C3/Sc4nnc(C(F)F)n4N=C3c3ccccc3)o2)cc1.
What is the InChIKey of (7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is OZRCFJDTUWLAQA-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H15F2N5O4S/c24-21(25)22-26-27-23-29(22)28-20(14-4-2-1-3-5-14)19(35-23)12-17-10-11-18(34-17)13-33-16-8-6-15(7-9-16)30(31)32/h1-12,21H,13H2/b19-12+.
What are the key properties of (7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
(7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 495.47 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 19575122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).