5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide

C22H13F3N4O5S — CID 127048416

IUPAC5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1cccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H13F3N4O5S/c23-22(24,25)14-5-1-4-13(9-14)19(30)26-15-6-2-3-12(10-15)16-11-35-21(27-16)28-20(31)17-7-8-18(34-17)29(32)33/h1-11H,(H,26,30)(H,27,28,31)
InChIKeyRLWFWCKIUFYZRI-UHFFFAOYSA-N
MW502.43 g/mol
LogP5.83
Rot. Bonds6

About 5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide

5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide (PubChem CID 127048416) has the molecular formula C22H13F3N4O5S and a molecular weight of 502.43 g/mol. Its IUPAC name is 5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide
PubChem CID127048416
Molecular FormulaC22H13F3N4O5S
Molecular Weight502.43 g/mol
Exact Mass502.06
IUPAC Name5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1cccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H13F3N4O5S/c23-22(24,25)14-5-1-4-13(9-14)19(30)26-15-6-2-3-12(10-15)16-11-35-21(27-16)28-20(31)17-7-8-18(34-17)29(32)33/h1-11H,(H,26,30)(H,27,28,31)
InChIKeyRLWFWCKIUFYZRI-UHFFFAOYSA-N
XLogP5.83
TPSA127.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.43
LogP ≤ 55.83
H-Bond Donors ≤ 52
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

5-nitro-N-[4-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 127049733
N-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 42765523
N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 3443963
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 2557251
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3247994
N-(4-phenyl-1,3-thiazol-2-yl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 2344834
methyl 2-[3-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenoxy]acetate
CID 55871510
5-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1247348
N-[3-[[4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 55822951
3-bromo-4-chloro-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 146094787
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3638177
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 2323203

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide (CID 127048416) is 5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide is O=C(Nc1cccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The InChIKey is RLWFWCKIUFYZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N4O5S/c23-22(24,25)14-5-1-4-13(9-14)19(30)26-15-6-2-3-12(10-15)16-11-35-21(27-16)28-20(31)17-7-8-18(34-17)29(32)33/h1-11H,(H,26,30)(H,27,28,31).
What are the key properties of 5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide has a molecular weight of 502.43 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[4-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 127048416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).