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

C24H27ClN2O3S2 — CID 71012933

IUPACethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(SCCc2nc(-c3ccc(C)c(Cl)c3)ns2)cc1C
InChIInChI=1S/C24H27ClN2O3S2/c1-6-29-23(28)24(4,5)30-20-10-9-18(13-16(20)3)31-12-11-21-26-22(27-32-21)17-8-7-15(2)19(25)14-17/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyLMVWAZVQLMOMRE-UHFFFAOYSA-N
MW491.08 g/mol
LogP6.53
Rot. Bonds9

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

ethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate (PubChem CID 71012933) has the molecular formula C24H27ClN2O3S2 and a molecular weight of 491.08 g/mol. Its IUPAC name is ethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
PubChem CID71012933
Molecular FormulaC24H27ClN2O3S2
Molecular Weight491.08 g/mol
Exact Mass490.12
IUPAC Nameethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(SCCc2nc(-c3ccc(C)c(Cl)c3)ns2)cc1C
InChIInChI=1S/C24H27ClN2O3S2/c1-6-29-23(28)24(4,5)30-20-10-9-18(13-16(20)3)31-12-11-21-26-22(27-32-21)17-8-7-15(2)19(25)14-17/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyLMVWAZVQLMOMRE-UHFFFAOYSA-N
XLogP6.53
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate (CID 71012933) is ethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(SCCc2nc(-c3ccc(C)c(Cl)c3)ns2)cc1C.
What is the InChIKey of ethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is LMVWAZVQLMOMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S2/c1-6-29-23(28)24(4,5)30-20-10-9-18(13-16(20)3)31-12-11-21-26-22(27-32-21)17-8-7-15(2)19(25)14-17/h7-10,13-14H,6,11-12H2,1-5H3.
What are the key properties of ethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 491.08 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 71012933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).