(5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C27H24N4O4S — CID 51034278

About (5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 51034278) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is (5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 51034278
• Molecular Formula: C27H24N4O4S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.15
• IUPAC Name: (5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CC(C)Cc1ccc(C(C)c2nc3s/c(=C/c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)c(=O)n3n2)cc1
• InChI: InChI=1S/C27H24N4O4S/c1-16(2)14-18-4-6-19(7-5-18)17(3)25-28-27-30(29-25)26(32)24(36-27)15-22-12-13-23(35-22)20-8-10-21(11-9-20)31(33)34/h4-13,15-17H,14H2,1-3H3/b24-15+
• InChIKey: FSWYUKHJRRCVII-BUVRLJJBSA-N
• XLogP: 5.22
• TPSA: 103.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 51034278) is (5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(C)Cc1ccc(C(C)c2nc3s/c(=C/c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)c(=O)n3n2)cc1.

What is the InChIKey of (5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is FSWYUKHJRRCVII-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-16(2)14-18-4-6-19(7-5-18)17(3)25-28-27-30(29-25)26(32)24(36-27)15-22-12-13-23(35-22)20-8-10-21(11-9-20)31(33)34/h4-13,15-17H,14H2,1-3H3/b24-15+.

What are the key properties of (5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

(5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 500.58 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 51034278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).