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

C25H21N5O4S — CID 10917918

IUPAC(7E)-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCCc1nnc2n1N=C(c1ccc(OC)cc1)/C(=C\c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)S2
InChIInChI=1S/C25H21N5O4S/c1-3-4-23-26-27-25-29(23)28-24(17-7-11-19(33-2)12-8-17)22(35-25)15-20-13-14-21(34-20)16-5-9-18(10-6-16)30(31)32/h5-15H,3-4H2,1-2H3/b22-15+
InChIKeyKVZQZZJLIPZGHO-PXLXIMEGSA-N
MW487.54 g/mol
LogP5.81
Rot. Bonds7

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

(7E)-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 10917918) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is (7E)-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name(7E)-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID10917918
Molecular FormulaC25H21N5O4S
Molecular Weight487.54 g/mol
Exact Mass487.13
IUPAC Name(7E)-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCCc1nnc2n1N=C(c1ccc(OC)cc1)/C(=C\c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)S2
InChIInChI=1S/C25H21N5O4S/c1-3-4-23-26-27-25-29(23)28-24(17-7-11-19(33-2)12-8-17)22(35-25)15-20-13-14-21(34-20)16-5-9-18(10-6-16)30(31)32/h5-15H,3-4H2,1-2H3/b22-15+
InChIKeyKVZQZZJLIPZGHO-PXLXIMEGSA-N
XLogP5.81
TPSA108.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.81
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)-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of (7E)-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 10917918) is (7E)-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for (7E)-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for (7E)-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCCc1nnc2n1N=C(c1ccc(OC)cc1)/C(=C\c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)S2.
What is the InChIKey of (7E)-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is KVZQZZJLIPZGHO-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H21N5O4S/c1-3-4-23-26-27-25-29(23)28-24(17-7-11-19(33-2)12-8-17)22(35-25)15-20-13-14-21(34-20)16-5-9-18(10-6-16)30(31)32/h5-15H,3-4H2,1-2H3/b22-15+.
What are the key properties of (7E)-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
(7E)-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 487.54 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-6-(4-methoxyphenyl)-7-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 10917918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).