N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide

C17H11FN4O5S — CID 27676586

IUPACN-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide
SMILESO=C(/N=c1/sccn1Cc1ccccc1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H11FN4O5S/c18-15-4-2-1-3-11(15)10-20-5-6-28-17(20)19-16(23)12-7-13(21(24)25)9-14(8-12)22(26)27/h1-9H,10H2/b19-17+
InChIKeyWWZOHCNJRFNUIU-HTXNQAPBSA-N
MW402.36 g/mol
LogP3.29
Rot. Bonds5

About N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide

N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide (PubChem CID 27676586) has the molecular formula C17H11FN4O5S and a molecular weight of 402.36 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide
PubChem CID27676586
Molecular FormulaC17H11FN4O5S
Molecular Weight402.36 g/mol
Exact Mass402.04
IUPAC NameN-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide
SMILESO=C(/N=c1/sccn1Cc1ccccc1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H11FN4O5S/c18-15-4-2-1-3-11(15)10-20-5-6-28-17(20)19-16(23)12-7-13(21(24)25)9-14(8-12)22(26)27/h1-9H,10H2/b19-17+
InChIKeyWWZOHCNJRFNUIU-HTXNQAPBSA-N
XLogP3.29
TPSA120.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide (CID 27676586) is N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide is O=C(/N=c1/sccn1Cc1ccccc1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide?
The InChIKey is WWZOHCNJRFNUIU-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H11FN4O5S/c18-15-4-2-1-3-11(15)10-20-5-6-28-17(20)19-16(23)12-7-13(21(24)25)9-14(8-12)22(26)27/h1-9H,10H2/b19-17+.
What are the key properties of N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide?
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide has a molecular weight of 402.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide is sourced from PubChem (CID 27676586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).