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

C24H19N5O4S — CID 11038062

IUPAC(7E)-3-ethyl-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1nnc2n1N=C(c1ccc(OC)cc1)/C(=C\c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)S2
InChIInChI=1S/C24H19N5O4S/c1-3-22-25-26-24-28(22)27-23(16-6-10-18(32-2)11-7-16)21(34-24)14-19-12-13-20(33-19)15-4-8-17(9-5-15)29(30)31/h4-14H,3H2,1-2H3/b21-14+
InChIKeyIZPGGCBTGVKWRW-KGENOOAVSA-N
MW473.51 g/mol
LogP5.42
Rot. Bonds6

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

(7E)-3-ethyl-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 11038062) has the molecular formula C24H19N5O4S and a molecular weight of 473.51 g/mol. Its IUPAC name is (7E)-3-ethyl-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name(7E)-3-ethyl-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID11038062
Molecular FormulaC24H19N5O4S
Molecular Weight473.51 g/mol
Exact Mass473.12
IUPAC Name(7E)-3-ethyl-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1nnc2n1N=C(c1ccc(OC)cc1)/C(=C\c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)S2
InChIInChI=1S/C24H19N5O4S/c1-3-22-25-26-24-28(22)27-23(16-6-10-18(32-2)11-7-16)21(34-24)14-19-12-13-20(33-19)15-4-8-17(9-5-15)29(30)31/h4-14H,3H2,1-2H3/b21-14+
InChIKeyIZPGGCBTGVKWRW-KGENOOAVSA-N
XLogP5.42
TPSA108.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 55.42
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-ethyl-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of (7E)-3-ethyl-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 11038062) is (7E)-3-ethyl-6-(4-methoxyphenyl)-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 (7E)-3-ethyl-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for (7E)-3-ethyl-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCc1nnc2n1N=C(c1ccc(OC)cc1)/C(=C\c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)S2.
What is the InChIKey of (7E)-3-ethyl-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is IZPGGCBTGVKWRW-KGENOOAVSA-N. The full InChI is InChI=1S/C24H19N5O4S/c1-3-22-25-26-24-28(22)27-23(16-6-10-18(32-2)11-7-16)21(34-24)14-19-12-13-20(33-19)15-4-8-17(9-5-15)29(30)31/h4-14H,3H2,1-2H3/b21-14+.
What are the key properties of (7E)-3-ethyl-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
(7E)-3-ethyl-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 473.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-3-ethyl-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 11038062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).