3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

C23H21N3O6S — CID 23906223

About 3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23906223) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
• PubChem CID: 23906223
• Molecular Formula: C23H21N3O6S
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.12
• IUPAC Name: 3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
• SMILES: COc1cc(-c2cs/c(=N\c3ccccc3[N+](=O)[O-])n2Cc2ccco2)cc(OC)c1OC
• InChI: InChI=1S/C23H21N3O6S/c1-29-20-11-15(12-21(30-2)22(20)31-3)19-14-33-23(25(19)13-16-7-6-10-32-16)24-17-8-4-5-9-18(17)26(27)28/h4-12,14H,13H2,1-3H3/b24-23-
• InChIKey: YABDBOGXIYRRAY-VHXPQNKSSA-N
• XLogP: 5.02
• TPSA: 101.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'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 3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23906223) is 3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is COc1cc(-c2cs/c(=N\c3ccccc3[N+](=O)[O-])n2Cc2ccco2)cc(OC)c1OC.

What is the InChIKey of 3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

The InChIKey is YABDBOGXIYRRAY-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-29-20-11-15(12-21(30-2)22(20)31-3)19-14-33-23(25(19)13-16-7-6-10-32-16)24-17-8-4-5-9-18(17)26(27)28/h4-12,14H,13H2,1-3H3/b24-23-.

What are the key properties of 3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 467.50 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-ylmethyl)-N-(2-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23906223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).