5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide

C13H12FN3O3S — CID 115681363

IUPAC5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide
SMILESCc1cnc(C(C)NC(=O)c2cc(F)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12FN3O3S/c1-7-6-15-13(21-7)8(2)16-12(18)10-5-9(14)3-4-11(10)17(19)20/h3-6,8H,1-2H3,(H,16,18)
InChIKeyKJWVXVBUJOEBJM-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.99
Rot. Bonds4

About 5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide

5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide (PubChem CID 115681363) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide
PubChem CID115681363
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide
SMILESCc1cnc(C(C)NC(=O)c2cc(F)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12FN3O3S/c1-7-6-15-13(21-7)8(2)16-12(18)10-5-9(14)3-4-11(10)17(19)20/h3-6,8H,1-2H3,(H,16,18)
InChIKeyKJWVXVBUJOEBJM-UHFFFAOYSA-N
XLogP2.99
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.99
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

5-fluoro-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 51889946
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitrobenzamide
CID 61041246
5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide
CID 60875839
N-(1-chloropropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 114299406
N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
CID 120505682
2-bromo-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 112704951
N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 65315617
4-amino-2-chloro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 115741114
5-fluoro-N-(5-methyl-3-pyridinyl)-2-nitrobenzamide
CID 103738999
N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-fluoro-2-hydroxybenzamide
CID 115681963
N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 61119679
5-amino-2,4-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 102705874

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of 5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide (CID 115681363) is 5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide is Cc1cnc(C(C)NC(=O)c2cc(F)ccc2[N+](=O)[O-])s1.
What is the InChIKey of 5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide?
The InChIKey is KJWVXVBUJOEBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-7-6-15-13(21-7)8(2)16-12(18)10-5-9(14)3-4-11(10)17(19)20/h3-6,8H,1-2H3,(H,16,18).
What are the key properties of 5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide?
5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide has a molecular weight of 309.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 115681363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).