3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline

C11H10FN3O2S — CID 47406337

IUPAC3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCN(Cc1cscn1)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H10FN3O2S/c1-14(5-8-6-18-7-13-8)10-4-2-3-9(12)11(10)15(16)17/h2-4,6-7H,5H2,1H3
InChIKeyCHYZQRDZTGGUHT-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.83
Rot. Bonds4

About 3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline

3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 47406337) has the molecular formula C11H10FN3O2S and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID47406337
Molecular FormulaC11H10FN3O2S
Molecular Weight267.28 g/mol
Exact Mass267.05
IUPAC Name3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCN(Cc1cscn1)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H10FN3O2S/c1-14(5-8-6-18-7-13-8)10-4-2-3-9(12)11(10)15(16)17/h2-4,6-7H,5H2,1H3
InChIKeyCHYZQRDZTGGUHT-UHFFFAOYSA-N
XLogP2.83
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.83
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'}

Analyze 3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline 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

2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
CID 79522285
3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 47453732
2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
CID 47406299
3-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 61395066
4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55010017
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 61397771
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 61395180
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259
(1R)-1-[4-[methyl(1,3-thiazol-4-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63372740
3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 61397781
1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
CID 82003657
1-(2-fluorophenyl)-2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethanone
CID 62052817

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline (CID 47406337) is 3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline is CN(Cc1cscn1)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is CHYZQRDZTGGUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c1-14(5-8-6-18-7-13-8)10-4-2-3-9(12)11(10)15(16)17/h2-4,6-7H,5H2,1H3.
What are the key properties of 3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 267.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 47406337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).