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

C16H9FN4O5S — CID 3500120

IUPACN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H9FN4O5S/c17-10-3-1-9(2-4-10)13-8-27-16(18-13)19-15(22)12-6-5-11(20(23)24)7-14(12)21(25)26/h1-8H,(H,18,19,22)
InChIKeyWOSDPOASRWDNAJ-UHFFFAOYSA-N
MW388.34 g/mol
LogP4.02
Rot. Bonds5

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

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide (PubChem CID 3500120) has the molecular formula C16H9FN4O5S and a molecular weight of 388.34 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
PubChem CID3500120
Molecular FormulaC16H9FN4O5S
Molecular Weight388.34 g/mol
Exact Mass388.03
IUPAC NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
SMILESO=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H9FN4O5S/c17-10-3-1-9(2-4-10)13-8-27-16(18-13)19-15(22)12-6-5-11(20(23)24)7-14(12)21(25)26/h1-8H,(H,18,19,22)
InChIKeyWOSDPOASRWDNAJ-UHFFFAOYSA-N
XLogP4.02
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 54.02
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-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide
CID 3648030
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 8801401
4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 3407605
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
2-chloro-4-nitro-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3910759
4-bromo-2-fluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 26693919
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 24568671
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 4200583
2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 3110581
2-(difluoromethoxy)-5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 112806003

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide?
The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide (CID 3500120) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide is O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide?
The InChIKey is WOSDPOASRWDNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN4O5S/c17-10-3-1-9(2-4-10)13-8-27-16(18-13)19-15(22)12-6-5-11(20(23)24)7-14(12)21(25)26/h1-8H,(H,18,19,22).
What are the key properties of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide?
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide has a molecular weight of 388.34 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide is sourced from PubChem (CID 3500120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).