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

C12H12FN3O2S — CID 54883087

IUPACN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline
SMILESCCc1ncc(CNc2ccc(F)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H12FN3O2S/c1-2-12-15-7-9(19-12)6-14-8-3-4-10(13)11(5-8)16(17)18/h3-5,7,14H,2,6H2,1H3
InChIKeyNWICSOLRLLMDGR-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.36
Rot. Bonds5

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

N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline (PubChem CID 54883087) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline
PubChem CID54883087
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline
SMILESCCc1ncc(CNc2ccc(F)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H12FN3O2S/c1-2-12-15-7-9(19-12)6-14-8-3-4-10(13)11(5-8)16(17)18/h3-5,7,14H,2,6H2,1H3
InChIKeyNWICSOLRLLMDGR-UHFFFAOYSA-N
XLogP3.36
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.36
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-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 54883135
4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 54883132
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-nitroaniline
CID 54883766
5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid
CID 54883431
4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657018
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3,4-dimethylaniline
CID 54883704
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline
CID 78840585
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline
CID 54883715
4-tert-butyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
CID 54883751
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
CID 168579558
4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline
CID 30147587
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline (CID 54883087) is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline is CCc1ncc(CNc2ccc(F)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline?
The InChIKey is NWICSOLRLLMDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-2-12-15-7-9(19-12)6-14-8-3-4-10(13)11(5-8)16(17)18/h3-5,7,14H,2,6H2,1H3.
What are the key properties of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline?
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline has a molecular weight of 281.31 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline is sourced from PubChem (CID 54883087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).