4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide

C11H9Cl2N3OS2 — CID 176902675

IUPAC4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide
SMILESO=C(NCc1nsc(SCCl)n1)c1ccc(Cl)cc1
InChIInChI=1S/C11H9Cl2N3OS2/c12-6-18-11-15-9(16-19-11)5-14-10(17)7-1-3-8(13)4-2-7/h1-4H,5-6H2,(H,14,17)
InChIKeyNNLNVSXUAIETHN-UHFFFAOYSA-N
MW334.25 g/mol
LogP3.41
Rot. Bonds5

About 4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide

4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide (PubChem CID 176902675) has the molecular formula C11H9Cl2N3OS2 and a molecular weight of 334.25 g/mol. Its IUPAC name is 4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide
PubChem CID176902675
Molecular FormulaC11H9Cl2N3OS2
Molecular Weight334.25 g/mol
Exact Mass332.96
IUPAC Name4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide
SMILESO=C(NCc1nsc(SCCl)n1)c1ccc(Cl)cc1
InChIInChI=1S/C11H9Cl2N3OS2/c12-6-18-11-15-9(16-19-11)5-14-10(17)7-1-3-8(13)4-2-7/h1-4H,5-6H2,(H,14,17)
InChIKeyNNLNVSXUAIETHN-UHFFFAOYSA-N
XLogP3.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide (CID 176902675) is 4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide is O=C(NCc1nsc(SCCl)n1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide?
The InChIKey is NNLNVSXUAIETHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3OS2/c12-6-18-11-15-9(16-19-11)5-14-10(17)7-1-3-8(13)4-2-7/h1-4H,5-6H2,(H,14,17).
What are the key properties of 4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide?
4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide has a molecular weight of 334.25 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide is sourced from PubChem (CID 176902675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).