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

C22H12FN5O7S — CID 126060321

IUPACN-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H12FN5O7S/c23-15-5-1-12(2-6-15)19-20(13-3-7-16(8-4-13)26(30)31)36-22(24-19)25-21(29)14-9-17(27(32)33)11-18(10-14)28(34)35/h1-11H,(H,24,25,29)
InChIKeyDOCKCXDDYGPYAO-UHFFFAOYSA-N
MW509.43 g/mol
LogP5.59
Rot. Bonds7

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

N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide (PubChem CID 126060321) has the molecular formula C22H12FN5O7S and a molecular weight of 509.43 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
PubChem CID126060321
Molecular FormulaC22H12FN5O7S
Molecular Weight509.43 g/mol
Exact Mass509.04
IUPAC NameN-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H12FN5O7S/c23-15-5-1-12(2-6-15)19-20(13-3-7-16(8-4-13)26(30)31)36-22(24-19)25-21(29)14-9-17(27(32)33)11-18(10-14)28(34)35/h1-11H,(H,24,25,29)
InChIKeyDOCKCXDDYGPYAO-UHFFFAOYSA-N
XLogP5.59
TPSA171.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-nitrobenzamide
CID 126058063
2,4-dichloro-N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 126057492
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 126057430
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 126059630
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-[4-(4-fluorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 126057357
N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 124544358
N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1208686
3-bromo-N-[4-(4-fluorophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 126060473
2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2257408
N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-fluorobenzamide
CID 3914238

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide (CID 126060321) is N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide is O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide?
The InChIKey is DOCKCXDDYGPYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12FN5O7S/c23-15-5-1-12(2-6-15)19-20(13-3-7-16(8-4-13)26(30)31)36-22(24-19)25-21(29)14-9-17(27(32)33)11-18(10-14)28(34)35/h1-11H,(H,24,25,29).
What are the key properties of N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide?
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide has a molecular weight of 509.43 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 126060321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).