4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline

C16H13FN4O2S — CID 154750254

IUPAC4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C16H13FN4O2S/c17-12-1-2-13(15(9-12)21(22)23)19-8-5-16-20-14(10-24-16)11-3-6-18-7-4-11/h1-4,6-7,9-10,19H,5,8H2
InChIKeyIZKNKZKKARFPCP-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.91
Rot. Bonds6

About 4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline

4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline (PubChem CID 154750254) has the molecular formula C16H13FN4O2S and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline
PubChem CID154750254
Molecular FormulaC16H13FN4O2S
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC Name4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C16H13FN4O2S/c17-12-1-2-13(15(9-12)21(22)23)19-8-5-16-20-14(10-24-16)11-3-6-18-7-4-11/h1-4,6-7,9-10,19H,5,8H2
InChIKeyIZKNKZKKARFPCP-UHFFFAOYSA-N
XLogP3.91
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-fluoro-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62760174
4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline
CID 114449288
N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 47121117
4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 24902957
4-fluoro-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 133295644
2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide
CID 56522258
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 34014238
4-fluoro-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 112755297
N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propan-2-amine
CID 82103288
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
2-amino-N-(4-fluoro-2-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 62787167
4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 62197617

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline?
The IUPAC name of 4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline (CID 154750254) is 4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline?
The canonical SMILES for 4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline is O=[N+]([O-])c1cc(F)ccc1NCCc1nc(-c2ccncc2)cs1.
What is the InChIKey of 4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline?
The InChIKey is IZKNKZKKARFPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S/c17-12-1-2-13(15(9-12)21(22)23)19-8-5-16-20-14(10-24-16)11-3-6-18-7-4-11/h1-4,6-7,9-10,19H,5,8H2.
What are the key properties of 4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline?
4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline has a molecular weight of 344.37 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 154750254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).