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

C11H10FN3O2S — CID 47282320

IUPAC2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline
SMILESCc1nc(CNc2ccc([N+](=O)[O-])cc2F)cs1
InChIInChI=1S/C11H10FN3O2S/c1-7-14-8(6-18-7)5-13-11-3-2-9(15(16)17)4-10(11)12/h2-4,6,13H,5H2,1H3
InChIKeyAULGJVPOCGDLHZ-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.11
Rot. Bonds4

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

2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline (PubChem CID 47282320) has the molecular formula C11H10FN3O2S and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline
PubChem CID47282320
Molecular FormulaC11H10FN3O2S
Molecular Weight267.29 g/mol
Exact Mass267.05
IUPAC Name2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline
SMILESCc1nc(CNc2ccc([N+](=O)[O-])cc2F)cs1
InChIInChI=1S/C11H10FN3O2S/c1-7-14-8(6-18-7)5-13-11-3-2-9(15(16)17)4-10(11)12/h2-4,6,13H,5H2,1H3
InChIKeyAULGJVPOCGDLHZ-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'}

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Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
CID 47230333
1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 80807047
1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61282617
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 47282781
2-fluoro-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-nitroaniline
CID 36783664
2-fluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
CID 103809575
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
2,3,5-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 55119019
2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 103883709
1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61283007
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
CID 168584054

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline (CID 47282320) is 2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline is Cc1nc(CNc2ccc([N+](=O)[O-])cc2F)cs1.
What is the InChIKey of 2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline?
The InChIKey is AULGJVPOCGDLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c1-7-14-8(6-18-7)5-13-11-3-2-9(15(16)17)4-10(11)12/h2-4,6,13H,5H2,1H3.
What are the key properties of 2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline?
2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-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 2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 47282320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).