N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide

C23H15F3N4O3S — CID 16745797

IUPACN-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C23H15F3N4O3S/c24-23(25,26)16-10-15(11-19(12-16)30(32)33)21(31)27-18-8-6-14(7-9-18)20-13-34-22(29-20)28-17-4-2-1-3-5-17/h1-13H,(H,27,31)(H,28,29)
InChIKeyXVXVKOFOZVWKAM-UHFFFAOYSA-N
MW484.46 g/mol
LogP6.73
Rot. Bonds6

About N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide

N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide (PubChem CID 16745797) has the molecular formula C23H15F3N4O3S and a molecular weight of 484.46 g/mol. Its IUPAC name is N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide
PubChem CID16745797
Molecular FormulaC23H15F3N4O3S
Molecular Weight484.46 g/mol
Exact Mass484.08
IUPAC NameN-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C23H15F3N4O3S/c24-23(25,26)16-10-15(11-19(12-16)30(32)33)21(31)27-18-8-6-14(7-9-18)20-13-34-22(29-20)28-17-4-2-1-3-5-17/h1-13H,(H,27,31)(H,28,29)
InChIKeyXVXVKOFOZVWKAM-UHFFFAOYSA-N
XLogP6.73
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492904
N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide
CID 3954610
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 23764172
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492822
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide
CID 4527417
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
N-[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3265729
carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156795672

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide (CID 16745797) is N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide is O=C(Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide?
The InChIKey is XVXVKOFOZVWKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O3S/c24-23(25,26)16-10-15(11-19(12-16)30(32)33)21(31)27-18-8-6-14(7-9-18)20-13-34-22(29-20)28-17-4-2-1-3-5-17/h1-13H,(H,27,31)(H,28,29).
What are the key properties of N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide?
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide has a molecular weight of 484.46 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 16745797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).