5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole

C9H5ClFN3O3S — CID 104831633

IUPAC5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole
SMILESO=[N+]([O-])c1cccc(F)c1OCc1nnsc1Cl
InChIInChI=1S/C9H5ClFN3O3S/c10-9-6(12-13-18-9)4-17-8-5(11)2-1-3-7(8)14(15)16/h1-3H,4H2
InChIKeyLDQSMVPEMPFMNX-UHFFFAOYSA-N
MW289.68 g/mol
LogP2.82
Rot. Bonds4

About 5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole

5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole (PubChem CID 104831633) has the molecular formula C9H5ClFN3O3S and a molecular weight of 289.68 g/mol. Its IUPAC name is 5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole
PubChem CID104831633
Molecular FormulaC9H5ClFN3O3S
Molecular Weight289.68 g/mol
Exact Mass288.97
IUPAC Name5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole
SMILESO=[N+]([O-])c1cccc(F)c1OCc1nnsc1Cl
InChIInChI=1S/C9H5ClFN3O3S/c10-9-6(12-13-18-9)4-17-8-5(11)2-1-3-7(8)14(15)16/h1-3H,4H2
InChIKeyLDQSMVPEMPFMNX-UHFFFAOYSA-N
XLogP2.82
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 52.82
H-Bond Donors ≤ 50
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'}

Analyze 5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-but-3-ynoxy-1-fluoro-3-nitrobenzene
CID 104832240
5-[(2-fluoro-6-nitrophenoxy)methyl]pyridin-2-amine
CID 104831737
potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide
CID 104832470
5-[(2-fluoro-6-nitrophenoxy)methyl]-N-methylpyridin-2-amine
CID 104832417
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
1-(2-fluoro-6-nitrophenoxy)-2-methylpropan-2-ol
CID 104832228
4-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 104832230
2-(2-fluoro-6-nitrophenoxy)-1-thiophen-2-ylethanone
CID 113458289
3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile
CID 104831710
1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene
CID 83051816
N-ethyl-2-[(2-fluoro-6-nitrophenoxy)methyl]pyridin-4-amine
CID 104832414
4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine
CID 104831666

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole (CID 104831633) is 5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole is O=[N+]([O-])c1cccc(F)c1OCc1nnsc1Cl.
What is the InChIKey of 5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole?
The InChIKey is LDQSMVPEMPFMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN3O3S/c10-9-6(12-13-18-9)4-17-8-5(11)2-1-3-7(8)14(15)16/h1-3H,4H2.
What are the key properties of 5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole?
5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole has a molecular weight of 289.68 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole is sourced from PubChem (CID 104831633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).