ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate

C14H14N2O3S — CID 80605907

IUPACethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate
SMILESC/C=C/c1ccccc1Oc1nnc(C(=O)OCC)s1
InChIInChI=1S/C14H14N2O3S/c1-3-7-10-8-5-6-9-11(10)19-14-16-15-12(20-14)13(17)18-4-2/h3,5-9H,4H2,1-2H3/b7-3+
InChIKeyUNZSFGXOYDGQDJ-XVNBXDOJSA-N
MW290.34 g/mol
LogP3.54
Rot. Bonds5

About ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate

ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 80605907) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate
PubChem CID80605907
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Nameethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate
SMILESC/C=C/c1ccccc1Oc1nnc(C(=O)OCC)s1
InChIInChI=1S/C14H14N2O3S/c1-3-7-10-8-5-6-9-11(10)19-14-16-15-12(20-14)13(17)18-4-2/h3,5-9H,4H2,1-2H3/b7-3+
InChIKeyUNZSFGXOYDGQDJ-XVNBXDOJSA-N
XLogP3.54
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate (CID 80605907) is ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate is C/C=C/c1ccccc1Oc1nnc(C(=O)OCC)s1.
What is the InChIKey of ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is UNZSFGXOYDGQDJ-XVNBXDOJSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-3-7-10-8-5-6-9-11(10)19-14-16-15-12(20-14)13(17)18-4-2/h3,5-9H,4H2,1-2H3/b7-3+.
What are the key properties of ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 80605907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).