N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide

C20H18FN3O5S — CID 18565228

IUPACN-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCc2csc(-c3cccc(F)c3)n2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H18FN3O5S/c1-28-17-9-15(16(24(26)27)10-18(17)29-2)19(25)22-7-6-14-11-30-20(23-14)12-4-3-5-13(21)8-12/h3-5,8-11H,6-7H2,1-2H3,(H,22,25)
InChIKeyGJEUMMRRBMXPJG-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.85
Rot. Bonds8

About N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide

N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 18565228) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID18565228
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC NameN-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCc2csc(-c3cccc(F)c3)n2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H18FN3O5S/c1-28-17-9-15(16(24(26)27)10-18(17)29-2)19(25)22-7-6-14-11-30-20(23-14)12-4-3-5-13(21)8-12/h3-5,8-11H,6-7H2,1-2H3,(H,22,25)
InChIKeyGJEUMMRRBMXPJG-UHFFFAOYSA-N
XLogP3.85
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-fluoro-N-[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 110317449
4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
CID 7518536
N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-N'-(2-nitrophenyl)oxamide
CID 7518590
4-fluoro-N-[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 110317450
3,4-diethoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7518505
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-2,4-dimethoxybenzamide
CID 7518434
methyl 3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039584
3,5-dimethoxy-N-[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7693515
5-bromo-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]furan-2-carboxamide
CID 7216624
5-ethoxy-4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 24540627
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
CID 7216589
N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-2-methoxyethanesulfonamide
CID 7530807

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide (CID 18565228) is N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)NCCc2csc(-c3cccc(F)c3)n2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is GJEUMMRRBMXPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-28-17-9-15(16(24(26)27)10-18(17)29-2)19(25)22-7-6-14-11-30-20(23-14)12-4-3-5-13(21)8-12/h3-5,8-11H,6-7H2,1-2H3,(H,22,25).
What are the key properties of N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide?
N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 431.45 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 18565228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).