N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline

C13H14FN3O2S — CID 43685247

IUPACN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline
SMILESCc1nc(C(C)Nc2ccc(F)cc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C13H14FN3O2S/c1-7(13-8(2)20-9(3)16-13)15-11-5-4-10(14)6-12(11)17(18)19/h4-7,15H,1-3H3
InChIKeyRCKGKOWBKMPURC-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.98
Rot. Bonds4

About N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline

N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline (PubChem CID 43685247) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline
PubChem CID43685247
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline
SMILESCc1nc(C(C)Nc2ccc(F)cc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C13H14FN3O2S/c1-7(13-8(2)20-9(3)16-13)15-11-5-4-10(14)6-12(11)17(18)19/h4-7,15H,1-3H3
InChIKeyRCKGKOWBKMPURC-UHFFFAOYSA-N
XLogP3.98
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
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'}

Analyze N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline 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 N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline?
The IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline (CID 43685247) is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline?
The canonical SMILES for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline is Cc1nc(C(C)Nc2ccc(F)cc2[N+](=O)[O-])c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline?
The InChIKey is RCKGKOWBKMPURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-7(13-8(2)20-9(3)16-13)15-11-5-4-10(14)6-12(11)17(18)19/h4-7,15H,1-3H3.
What are the key properties of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline?
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline has a molecular weight of 295.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-fluoro-2-nitroaniline is sourced from PubChem (CID 43685247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).