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

C22H13FN4O5S — CID 126058063

IUPACN-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13FN4O5S/c23-16-8-4-13(5-9-16)19-20(14-6-10-17(11-7-14)26(29)30)33-22(24-19)25-21(28)15-2-1-3-18(12-15)27(31)32/h1-12H,(H,24,25,28)
InChIKeyBVRPYVXIOVKRHS-UHFFFAOYSA-N
MW464.43 g/mol
LogP5.68
Rot. Bonds6

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

N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (PubChem CID 126058063) has the molecular formula C22H13FN4O5S and a molecular weight of 464.43 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
PubChem CID126058063
Molecular FormulaC22H13FN4O5S
Molecular Weight464.43 g/mol
Exact Mass464.06
IUPAC NameN-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13FN4O5S/c23-16-8-4-13(5-9-16)19-20(14-6-10-17(11-7-14)26(29)30)33-22(24-19)25-21(28)15-2-1-3-18(12-15)27(31)32/h1-12H,(H,24,25,28)
InChIKeyBVRPYVXIOVKRHS-UHFFFAOYSA-N
XLogP5.68
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 55.68
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

N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 126060321
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 126059630
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 126057430
2,4-dichloro-N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 126057492
3-bromo-N-[4-(4-fluorophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 126060473
N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-fluorobenzamide
CID 3914238
N-[4-(4-fluorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 126057357
3-bromo-N-[4-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-1,3-thiazol-2-yl]benzamide
CID 22912318
3-chloro-N-[4-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-1,3-thiazol-2-yl]benzamide
CID 22911911
N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 2279983
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1136032
N-[2-cyano-5-(4-fluorophenyl)thiophen-3-yl]-3-nitrobenzamide
CID 2808452

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide (CID 126058063) is N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
The InChIKey is BVRPYVXIOVKRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4O5S/c23-16-8-4-13(5-9-16)19-20(14-6-10-17(11-7-14)26(29)30)33-22(24-19)25-21(28)15-2-1-3-18(12-15)27(31)32/h1-12H,(H,24,25,28).
What are the key properties of N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide?
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide has a molecular weight of 464.43 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 126058063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).