ethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate

C13H14N2O2S2 — CID 6623977

IUPACethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccc(C)cc2)ns1
InChIInChI=1S/C13H14N2O2S2/c1-3-17-11(16)8-18-13-14-12(15-19-13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyCWWADLYTIDDWMS-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.17
Rot. Bonds5

About ethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate

ethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate (PubChem CID 6623977) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate
PubChem CID6623977
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Nameethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccc(C)cc2)ns1
InChIInChI=1S/C13H14N2O2S2/c1-3-17-11(16)8-18-13-14-12(15-19-13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyCWWADLYTIDDWMS-UHFFFAOYSA-N
XLogP3.17
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate (CID 6623977) is ethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate is CCOC(=O)CSc1nc(-c2ccc(C)cc2)ns1.
What is the InChIKey of ethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate?
The InChIKey is CWWADLYTIDDWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-3-17-11(16)8-18-13-14-12(15-19-13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate?
ethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate has a molecular weight of 294.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate is sourced from PubChem (CID 6623977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).