3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole

C9H6ClN3O4S — CID 60726071

IUPAC3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole
SMILESCOc1ccc(Oc2nsnc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6ClN3O4S/c1-16-5-2-3-7(6(4-5)13(14)15)17-9-8(10)11-18-12-9/h2-4H,1H3
InChIKeyGMBSBPQGGJALNM-UHFFFAOYSA-N
MW287.68 g/mol
LogP2.90
Rot. Bonds4

About 3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole

3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole (PubChem CID 60726071) has the molecular formula C9H6ClN3O4S and a molecular weight of 287.68 g/mol. Its IUPAC name is 3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole
PubChem CID60726071
Molecular FormulaC9H6ClN3O4S
Molecular Weight287.68 g/mol
Exact Mass286.98
IUPAC Name3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole
SMILESCOc1ccc(Oc2nsnc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6ClN3O4S/c1-16-5-2-3-7(6(4-5)13(14)15)17-9-8(10)11-18-12-9/h2-4H,1H3
InChIKeyGMBSBPQGGJALNM-UHFFFAOYSA-N
XLogP2.90
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.68
LogP ≤ 52.90
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'}

Analyze 3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-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

3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole
CID 65429782
3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine
CID 81037104
5-bromo-3-chloro-2-(4-methoxy-2-nitrophenoxy)pyridine
CID 103583671
4-chloro-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
CID 83152267
4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
CID 80687781
2-chloro-3-(4-methoxy-3-nitrophenoxy)-5,6-dimethylpyrazine
CID 103201617
5-chloro-4-(4-methoxy-2-nitrophenoxy)pyrimidin-2-amine
CID 80870955
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
[5-chloro-4-(4-methoxy-2-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 80911443
4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine
CID 112724522
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole (CID 60726071) is 3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole is COc1ccc(Oc2nsnc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole?
The InChIKey is GMBSBPQGGJALNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O4S/c1-16-5-2-3-7(6(4-5)13(14)15)17-9-8(10)11-18-12-9/h2-4H,1H3.
What are the key properties of 3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole?
3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole has a molecular weight of 287.68 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 60726071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).