N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide

C18H14FN3O3S — CID 7216589

IUPACN-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14FN3O3S/c19-14-6-4-12(5-7-14)18-21-15(11-26-18)8-9-20-17(23)13-2-1-3-16(10-13)22(24)25/h1-7,10-11H,8-9H2,(H,20,23)
InChIKeyJGJDMVJRQWIVIN-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.83
Rot. Bonds6

About N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide

N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide (PubChem CID 7216589) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
PubChem CID7216589
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC NameN-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14FN3O3S/c19-14-6-4-12(5-7-14)18-21-15(11-26-18)8-9-20-17(23)13-2-1-3-16(10-13)22(24)25/h1-7,10-11H,8-9H2,(H,20,23)
InChIKeyJGJDMVJRQWIVIN-UHFFFAOYSA-N
XLogP3.83
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.83
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

3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 17163934
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 51064745
N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-nitrobenzamide
CID 35341875
4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
CID 7518536
4-fluoro-N-[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 110317450
3-fluoro-N-[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 110317449
N'-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]-3-nitrobenzohydrazide
CID 27662809
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
3-(pentafluoro-λ6-sulfanyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 162654564
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 7518338
3-chloro-N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7119199
2,4-dichloro-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7518421

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide (CID 7216589) is N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide is O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide?
The InChIKey is JGJDMVJRQWIVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c19-14-6-4-12(5-7-14)18-21-15(11-26-18)8-9-20-17(23)13-2-1-3-16(10-13)22(24)25/h1-7,10-11H,8-9H2,(H,20,23).
What are the key properties of N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide?
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide has a molecular weight of 371.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 7216589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).