ethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate

C11H10ClN3O3S2 — CID 54242620

IUPACethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate
SMILESCCOC=NS(=O)(=O)c1nc(-c2ccccc2Cl)ns1
InChIInChI=1S/C11H10ClN3O3S2/c1-2-18-7-13-20(16,17)11-14-10(15-19-11)8-5-3-4-6-9(8)12/h3-7H,2H2,1H3
InChIKeyQRBLZFZZBJWGRY-UHFFFAOYSA-N
MW331.81 g/mol
LogP2.61
Rot. Bonds5

About ethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate

ethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate (PubChem CID 54242620) has the molecular formula C11H10ClN3O3S2 and a molecular weight of 331.81 g/mol. Its IUPAC name is ethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate.

Molecular Properties

Compound Nameethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate
PubChem CID54242620
Molecular FormulaC11H10ClN3O3S2
Molecular Weight331.81 g/mol
Exact Mass330.99
IUPAC Nameethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate
SMILESCCOC=NS(=O)(=O)c1nc(-c2ccccc2Cl)ns1
InChIInChI=1S/C11H10ClN3O3S2/c1-2-18-7-13-20(16,17)11-14-10(15-19-11)8-5-3-4-6-9(8)12/h3-7H,2H2,1H3
InChIKeyQRBLZFZZBJWGRY-UHFFFAOYSA-N
XLogP2.61
TPSA81.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-3-(2-chlorophenyl)-1,2,4-thiadiazole
CID 15133747
methyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate
CID 67781627
1,2-dichlorobenzene;ethoxyethane
CID 68845412
ethyl 3-(2-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 55191222
4,6-dichloro-5-(2-chlorophenyl)-2-(2-ethoxyethyl)pyrimidine
CID 106815035
1-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-3-(2-hydroxyethyl)urea
CID 75505433
ethyl 4-amino-2-(2-chlorophenyl)-6-methylpyrimidine-5-carboxylate
CID 116647802
2-(2-chlorophenyl)-4-ethoxyquinazoline
CID 914488
2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4576947
ethyl 2-(2-chlorophenyl)-4-hydroxy-1,3-thiazole-5-carboxylate
CID 2737429
ethyl 3-(2-chlorophenyl)-2H-azirine-2-carboxylate
CID 71574107
2-(2-chlorophenyl)pyrimidine-4,6-diamine
CID 83868891

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate?
The IUPAC name of ethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate (CID 54242620) is ethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate.
What is the SMILES notation for ethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate?
The canonical SMILES for ethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate is CCOC=NS(=O)(=O)c1nc(-c2ccccc2Cl)ns1.
What is the InChIKey of ethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate?
The InChIKey is QRBLZFZZBJWGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3S2/c1-2-18-7-13-20(16,17)11-14-10(15-19-11)8-5-3-4-6-9(8)12/h3-7H,2H2,1H3.
What are the key properties of ethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate?
ethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate has a molecular weight of 331.81 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfonyl]methanimidate is sourced from PubChem (CID 54242620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).