2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole

C17H8F2N2O3S — CID 146460719

IUPAC2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc2cc(-c3csc(-c4ccc(F)cc4F)n3)oc2c1
InChIInChI=1S/C17H8F2N2O3S/c18-10-2-4-12(13(19)6-10)17-20-14(8-25-17)16-5-9-1-3-11(21(22)23)7-15(9)24-16/h1-8H
InChIKeyJVHVWOZZDCWTAZ-UHFFFAOYSA-N
MW358.33 g/mol
LogP5.41
Rot. Bonds3

About 2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole

2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole (PubChem CID 146460719) has the molecular formula C17H8F2N2O3S and a molecular weight of 358.33 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole
PubChem CID146460719
Molecular FormulaC17H8F2N2O3S
Molecular Weight358.33 g/mol
Exact Mass358.02
IUPAC Name2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc2cc(-c3csc(-c4ccc(F)cc4F)n3)oc2c1
InChIInChI=1S/C17H8F2N2O3S/c18-10-2-4-12(13(19)6-10)17-20-14(8-25-17)16-5-9-1-3-11(21(22)23)7-15(9)24-16/h1-8H
InChIKeyJVHVWOZZDCWTAZ-UHFFFAOYSA-N
XLogP5.41
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.33
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole?
The IUPAC name of 2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole (CID 146460719) is 2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole?
The canonical SMILES for 2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole is O=[N+]([O-])c1ccc2cc(-c3csc(-c4ccc(F)cc4F)n3)oc2c1.
What is the InChIKey of 2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole?
The InChIKey is JVHVWOZZDCWTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F2N2O3S/c18-10-2-4-12(13(19)6-10)17-20-14(8-25-17)16-5-9-1-3-11(21(22)23)7-15(9)24-16/h1-8H.
What are the key properties of 2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole?
2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole has a molecular weight of 358.33 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-4-(6-nitro-1-benzofuran-2-yl)-1,3-thiazole is sourced from PubChem (CID 146460719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).