ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate

C22H23ClN2O3S2 — CID 21018928

IUPACethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(SCc2nsc(-c3ccc(Cl)cc3)n2)cc1C
InChIInChI=1S/C22H23ClN2O3S2/c1-5-27-21(26)22(3,4)28-18-11-10-17(12-14(18)2)29-13-19-24-20(30-25-19)15-6-8-16(23)9-7-15/h6-12H,5,13H2,1-4H3
InChIKeyDWCQJEKOVQNHHP-UHFFFAOYSA-N
MW463.02 g/mol
LogP6.18
Rot. Bonds8

About ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate

ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate (PubChem CID 21018928) has the molecular formula C22H23ClN2O3S2 and a molecular weight of 463.02 g/mol. Its IUPAC name is ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
PubChem CID21018928
Molecular FormulaC22H23ClN2O3S2
Molecular Weight463.02 g/mol
Exact Mass462.08
IUPAC Nameethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(SCc2nsc(-c3ccc(Cl)cc3)n2)cc1C
InChIInChI=1S/C22H23ClN2O3S2/c1-5-27-21(26)22(3,4)28-18-11-10-17(12-14(18)2)29-13-19-24-20(30-25-19)15-6-8-16(23)9-7-15/h6-12H,5,13H2,1-4H3
InChIKeyDWCQJEKOVQNHHP-UHFFFAOYSA-N
XLogP6.18
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate (CID 21018928) is ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(SCc2nsc(-c3ccc(Cl)cc3)n2)cc1C.
What is the InChIKey of ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is DWCQJEKOVQNHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S2/c1-5-27-21(26)22(3,4)28-18-11-10-17(12-14(18)2)29-13-19-24-20(30-25-19)15-6-8-16(23)9-7-15/h6-12H,5,13H2,1-4H3.
What are the key properties of ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 463.02 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 21018928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).