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

C22H13FIN3O3S — CID 126057430

IUPACN-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1I
InChIInChI=1S/C22H13FIN3O3S/c23-15-9-5-13(6-10-15)19-20(14-7-11-16(12-8-14)27(29)30)31-22(25-19)26-21(28)17-3-1-2-4-18(17)24/h1-12H,(H,25,26,28)
InChIKeyGUAQZUOECXJTIB-UHFFFAOYSA-N
MW545.33 g/mol
LogP6.38
Rot. Bonds5

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

N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide (PubChem CID 126057430) has the molecular formula C22H13FIN3O3S and a molecular weight of 545.33 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
PubChem CID126057430
Molecular FormulaC22H13FIN3O3S
Molecular Weight545.33 g/mol
Exact Mass544.97
IUPAC NameN-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1I
InChIInChI=1S/C22H13FIN3O3S/c23-15-9-5-13(6-10-15)19-20(14-7-11-16(12-8-14)27(29)30)31-22(25-19)26-21(28)17-3-1-2-4-18(17)24/h1-12H,(H,25,26,28)
InChIKeyGUAQZUOECXJTIB-UHFFFAOYSA-N
XLogP6.38
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.33
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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]-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]furan-2-carboxamide
CID 126059630
2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2257408
N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1208686
N-[4-(4-fluorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 126057357
N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 2257051
N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 124544358
2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid
CID 19133212
N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 2279983
2-iodo-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 3268654

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide (CID 126057430) is N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide is O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1I.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide?
The InChIKey is GUAQZUOECXJTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FIN3O3S/c23-15-9-5-13(6-10-15)19-20(14-7-11-16(12-8-14)27(29)30)31-22(25-19)26-21(28)17-3-1-2-4-18(17)24/h1-12H,(H,25,26,28).
What are the key properties of N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide?
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide has a molecular weight of 545.33 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide is sourced from PubChem (CID 126057430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).