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

C23H17N5O4S — CID 5471358

IUPAC(7Z)-6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(C)nnc3S/C2=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C23H17N5O4S/c1-14-24-25-23-27(14)26-22(16-5-9-18(31-2)10-6-16)21(33-23)13-19-11-12-20(32-19)15-3-7-17(8-4-15)28(29)30/h3-13H,1-2H3/b21-13-
InChIKeyAVYHEOSFYGSIEJ-BKUYFWCQSA-N
MW459.49 g/mol
LogP5.16
Rot. Bonds5

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

(7Z)-6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 5471358) has the molecular formula C23H17N5O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is (7Z)-6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name(7Z)-6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID5471358
Molecular FormulaC23H17N5O4S
Molecular Weight459.49 g/mol
Exact Mass459.10
IUPAC Name(7Z)-6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(C)nnc3S/C2=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C23H17N5O4S/c1-14-24-25-23-27(14)26-22(16-5-9-18(31-2)10-6-16)21(33-23)13-19-11-12-20(32-19)15-3-7-17(8-4-15)28(29)30/h3-13H,1-2H3/b21-13-
InChIKeyAVYHEOSFYGSIEJ-BKUYFWCQSA-N
XLogP5.16
TPSA108.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.16
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 (7Z)-6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of (7Z)-6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 5471358) is (7Z)-6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for (7Z)-6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for (7Z)-6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(C2=Nn3c(C)nnc3S/C2=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of (7Z)-6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is AVYHEOSFYGSIEJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H17N5O4S/c1-14-24-25-23-27(14)26-22(16-5-9-18(31-2)10-6-16)21(33-23)13-19-11-12-20(32-19)15-3-7-17(8-4-15)28(29)30/h3-13H,1-2H3/b21-13-.
What are the key properties of (7Z)-6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
(7Z)-6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 459.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-6-(4-methoxyphenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 5471358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).