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

C10H7ClFN3O2S — CID 168584054

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cnc(Cl)s2)c(F)c1
InChIInChI=1S/C10H7ClFN3O2S/c11-10-14-5-7(18-10)4-13-9-2-1-6(15(16)17)3-8(9)12/h1-3,5,13H,4H2
InChIKeyWDFSNGBKQBWCMM-UHFFFAOYSA-N
MW287.70 g/mol
LogP3.46
Rot. Bonds4

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline (PubChem CID 168584054) has the molecular formula C10H7ClFN3O2S and a molecular weight of 287.70 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
PubChem CID168584054
Molecular FormulaC10H7ClFN3O2S
Molecular Weight287.70 g/mol
Exact Mass286.99
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cnc(Cl)s2)c(F)c1
InChIInChI=1S/C10H7ClFN3O2S/c11-10-14-5-7(18-10)4-13-9-2-1-6(15(16)17)3-8(9)12/h1-3,5,13H,4H2
InChIKeyWDFSNGBKQBWCMM-UHFFFAOYSA-N
XLogP3.46
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 53.46
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-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-phenylaniline
CID 168582121
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 114842224
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid
CID 168580618
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,4-difluorophenoxy)-5-nitroaniline
CID 168581898
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline
CID 168583294
2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 103883709
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
CID 168580748
(4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168581210
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline (CID 168584054) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2cnc(Cl)s2)c(F)c1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline?
The InChIKey is WDFSNGBKQBWCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O2S/c11-10-14-5-7(18-10)4-13-9-2-1-6(15(16)17)3-8(9)12/h1-3,5,13H,4H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline has a molecular weight of 287.70 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline is sourced from PubChem (CID 168584054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).