4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine

C24H16FN3O3S — CID 23911040

IUPAC4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=c1\scc(-c2cc3ccccc3o2)n1Cc1ccc(F)cc1
InChIInChI=1S/C24H16FN3O3S/c25-18-11-9-16(10-12-18)14-27-21(23-13-17-5-1-4-8-22(17)31-23)15-32-24(27)26-19-6-2-3-7-20(19)28(29)30/h1-13,15H,14H2/b26-24-
InChIKeyBTGZDRQVWNAZHU-LCUIJRPUSA-N
MW445.48 g/mol
LogP6.29
Rot. Bonds5

About 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine

4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23911040) has the molecular formula C24H16FN3O3S and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23911040
Molecular FormulaC24H16FN3O3S
Molecular Weight445.48 g/mol
Exact Mass445.09
IUPAC Name4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=c1\scc(-c2cc3ccccc3o2)n1Cc1ccc(F)cc1
InChIInChI=1S/C24H16FN3O3S/c25-18-11-9-16(10-12-18)14-27-21(23-13-17-5-1-4-8-22(17)31-23)15-32-24(27)26-19-6-2-3-7-20(19)28(29)30/h1-13,15H,14H2/b26-24-
InChIKeyBTGZDRQVWNAZHU-LCUIJRPUSA-N
XLogP6.29
TPSA73.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23911040) is 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccccc1/N=c1\scc(-c2cc3ccccc3o2)n1Cc1ccc(F)cc1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is BTGZDRQVWNAZHU-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H16FN3O3S/c25-18-11-9-16(10-12-18)14-27-21(23-13-17-5-1-4-8-22(17)31-23)15-32-24(27)26-19-6-2-3-7-20(19)28(29)30/h1-13,15H,14H2/b26-24-.
What are the key properties of 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 445.48 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-3-[(4-fluorophenyl)methyl]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23911040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).