4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline

C12H12FN3O2S2 — CID 133312937

IUPAC4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCCCSc1nccs1
InChIInChI=1S/C12H12FN3O2S2/c13-9-2-3-10(11(8-9)16(17)18)14-4-1-6-19-12-15-5-7-20-12/h2-3,5,7-8,14H,1,4,6H2
InChIKeyKWOSEQCWMALRRH-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.78
Rot. Bonds7

About 4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline

4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline (PubChem CID 133312937) has the molecular formula C12H12FN3O2S2 and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline
PubChem CID133312937
Molecular FormulaC12H12FN3O2S2
Molecular Weight313.38 g/mol
Exact Mass313.04
IUPAC Name4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCCCSc1nccs1
InChIInChI=1S/C12H12FN3O2S2/c13-9-2-3-10(11(8-9)16(17)18)14-4-1-6-19-12-15-5-7-20-12/h2-3,5,7-8,14H,1,4,6H2
InChIKeyKWOSEQCWMALRRH-UHFFFAOYSA-N
XLogP3.78
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline?
The IUPAC name of 4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline (CID 133312937) is 4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline.
What is the SMILES notation for 4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline?
The canonical SMILES for 4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline is O=[N+]([O-])c1cc(F)ccc1NCCCSc1nccs1.
What is the InChIKey of 4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline?
The InChIKey is KWOSEQCWMALRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S2/c13-9-2-3-10(11(8-9)16(17)18)14-4-1-6-19-12-15-5-7-20-12/h2-3,5,7-8,14H,1,4,6H2.
What are the key properties of 4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline?
4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline has a molecular weight of 313.38 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]aniline is sourced from PubChem (CID 133312937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).