ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate

C12H12N2O3S — CID 80612799

IUPACethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Oc2cccc(C)c2)s1
InChIInChI=1S/C12H12N2O3S/c1-3-16-11(15)10-13-14-12(18-10)17-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
InChIKeyOWYIGDYODRGGOR-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.82
Rot. Bonds4

About ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate

ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 80612799) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate
PubChem CID80612799
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Nameethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Oc2cccc(C)c2)s1
InChIInChI=1S/C12H12N2O3S/c1-3-16-11(15)10-13-14-12(18-10)17-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
InChIKeyOWYIGDYODRGGOR-UHFFFAOYSA-N
XLogP2.82
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(3-fluorophenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80612155
ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80613132
ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80612559
ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate
CID 80605907
ethyl 5-amino-2-(3-methylphenoxy)benzoate
CID 61305399
ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate
CID 80604960
ethyl 3-amino-2-(3-methylphenoxy)benzoate
CID 115935608
ethyl 5-(thiophen-2-ylmethoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80605668
ethyl 2-(3-chlorophenoxy)-1,3-thiazole-5-carboxylate
CID 59823678
[5-(3-ethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80620950
ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 131867355
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate (CID 80612799) is ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(Oc2cccc(C)c2)s1.
What is the InChIKey of ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is OWYIGDYODRGGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-3-16-11(15)10-13-14-12(18-10)17-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 80612799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).