4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine

C19H14FN5O2S — CID 166629791

IUPAC4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4ccc([N+](=O)[O-])cc4)n3)cc2F)cn1
InChIInChI=1S/C19H14FN5O2S/c1-12-9-24(11-21-12)18-7-2-13(8-16(18)20)17-10-28-19(23-17)22-14-3-5-15(6-4-14)25(26)27/h2-11H,1H3,(H,22,23)
InChIKeyXAGBLZFYFRKHQU-UHFFFAOYSA-N
MW395.42 g/mol
LogP5.10
Rot. Bonds5

About 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine

4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 166629791) has the molecular formula C19H14FN5O2S and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID166629791
Molecular FormulaC19H14FN5O2S
Molecular Weight395.42 g/mol
Exact Mass395.09
IUPAC Name4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4ccc([N+](=O)[O-])cc4)n3)cc2F)cn1
InChIInChI=1S/C19H14FN5O2S/c1-12-9-24(11-21-12)18-7-2-13(8-16(18)20)17-10-28-19(23-17)22-14-3-5-15(6-4-14)25(26)27/h2-11H,1H3,(H,22,23)
InChIKeyXAGBLZFYFRKHQU-UHFFFAOYSA-N
XLogP5.10
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 166629791) is 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine is Cc1cn(-c2ccc(-c3csc(Nc4ccc([N+](=O)[O-])cc4)n3)cc2F)cn1.
What is the InChIKey of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is XAGBLZFYFRKHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O2S/c1-12-9-24(11-21-12)18-7-2-13(8-16(18)20)17-10-28-19(23-17)22-14-3-5-15(6-4-14)25(26)27/h2-11H,1H3,(H,22,23).
What are the key properties of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine?
4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 395.42 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 166629791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).