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

C13H14N2O3S2 — CID 3235844

IUPACethyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccc(OC)cc2)ns1
InChIInChI=1S/C13H14N2O3S2/c1-3-18-11(16)8-19-13-14-12(15-20-13)9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyIWVHKCRXQOTLCA-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.87
Rot. Bonds6

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

ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate (PubChem CID 3235844) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate
PubChem CID3235844
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Nameethyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccc(OC)cc2)ns1
InChIInChI=1S/C13H14N2O3S2/c1-3-18-11(16)8-19-13-14-12(15-20-13)9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyIWVHKCRXQOTLCA-UHFFFAOYSA-N
XLogP2.87
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]acetamide
CID 10014953
2-((3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 5067097
Ethyl 2-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate
CID 7119438
Ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 647162
3,5-Bis(4-methoxyphenyl)-1,2,4-thiadiazole
CID 596715
Ethyl 3-(4-methoxyphenyl)-[1,2,4]thiadiazole-5-carboxylate
CID 12601460
2-[[3-(4-Methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 3296605
3-(4-Methoxyphenyl)-1,2,4-thiadiazol-5-amine
CID 16446930
2-[[4-(Carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 164627329
[4-Allyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 789075
{[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetic acid
CID 766215
2-{[4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 854611

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate (CID 3235844) is ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate is CCOC(=O)CSc1nc(-c2ccc(OC)cc2)ns1.
What is the InChIKey of ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate?
The InChIKey is IWVHKCRXQOTLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-3-18-11(16)8-19-13-14-12(15-20-13)9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate?
ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate has a molecular weight of 310.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate is sourced from PubChem (CID 3235844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).