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

C23H25ClN2O3S2 — CID 21018923

IUPACethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(SCc2nc(-c3ccc(C)c(Cl)c3)ns2)cc1C
InChIInChI=1S/C23H25ClN2O3S2/c1-6-28-22(27)23(4,5)29-19-10-9-17(11-15(19)3)30-13-20-25-21(26-31-20)16-8-7-14(2)18(24)12-16/h7-12H,6,13H2,1-5H3
InChIKeyVQGBDSRKJUHIKD-UHFFFAOYSA-N
MW477.05 g/mol
LogP6.49
Rot. Bonds8

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

ethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate (PubChem CID 21018923) has the molecular formula C23H25ClN2O3S2 and a molecular weight of 477.05 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
PubChem CID21018923
Molecular FormulaC23H25ClN2O3S2
Molecular Weight477.05 g/mol
Exact Mass476.10
IUPAC Nameethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(SCc2nc(-c3ccc(C)c(Cl)c3)ns2)cc1C
InChIInChI=1S/C23H25ClN2O3S2/c1-6-28-22(27)23(4,5)29-19-10-9-17(11-15(19)3)30-13-20-25-21(26-31-20)16-8-7-14(2)18(24)12-16/h7-12H,6,13H2,1-5H3
InChIKeyVQGBDSRKJUHIKD-UHFFFAOYSA-N
XLogP6.49
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate (CID 21018923) is ethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(SCc2nc(-c3ccc(C)c(Cl)c3)ns2)cc1C.
What is the InChIKey of ethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is VQGBDSRKJUHIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3S2/c1-6-28-22(27)23(4,5)29-19-10-9-17(11-15(19)3)30-13-20-25-21(26-31-20)16-8-7-14(2)18(24)12-16/h7-12H,6,13H2,1-5H3.
What are the key properties of ethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 477.05 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 21018923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).