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

C11H10FN3O2S — CID 61043004

IUPAC3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
SMILESCc1csc(CNc2cccc(F)c2[N+](=O)[O-])n1
InChIInChI=1S/C11H10FN3O2S/c1-7-6-18-10(14-7)5-13-9-4-2-3-8(12)11(9)15(16)17/h2-4,6,13H,5H2,1H3
InChIKeyNDZCQFSMWOENAB-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.11
Rot. Bonds4

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

3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline (PubChem CID 61043004) has the molecular formula C11H10FN3O2S and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
PubChem CID61043004
Molecular FormulaC11H10FN3O2S
Molecular Weight267.29 g/mol
Exact Mass267.05
IUPAC Name3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
SMILESCc1csc(CNc2cccc(F)c2[N+](=O)[O-])n1
InChIInChI=1S/C11H10FN3O2S/c1-7-6-18-10(14-7)5-13-9-4-2-3-8(12)11(9)15(16)17/h2-4,6,13H,5H2,1H3
InChIKeyNDZCQFSMWOENAB-UHFFFAOYSA-N
XLogP3.11
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.11
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 3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-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

Related Compounds

2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
CID 103145013
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 82238106
3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 62196976
6-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 81137942
2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline
CID 63242274
4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 83005494
3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873151
3-chloro-2-N,2-N-dimethyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
CID 115968319
N,2-dimethyl-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzamide
CID 115688065
N-(2-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]acetamide
CID 54913747
1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 54913983
N,N-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide
CID 61044463

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline (CID 61043004) is 3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline is Cc1csc(CNc2cccc(F)c2[N+](=O)[O-])n1.
What is the InChIKey of 3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline?
The InChIKey is NDZCQFSMWOENAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c1-7-6-18-10(14-7)5-13-9-4-2-3-8(12)11(9)15(16)17/h2-4,6,13H,5H2,1H3.
What are the key properties of 3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline?
3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline has a molecular weight of 267.29 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 61043004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).