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

C14H16N2O3S — CID 80613132

IUPACethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Oc2cccc(C(C)C)c2)s1
InChIInChI=1S/C14H16N2O3S/c1-4-18-13(17)12-15-16-14(20-12)19-11-7-5-6-10(8-11)9(2)3/h5-9H,4H2,1-3H3
InChIKeyGXSKIPDBWDFASX-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.63
Rot. Bonds5

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

ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 80613132) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate
PubChem CID80613132
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Oc2cccc(C(C)C)c2)s1
InChIInChI=1S/C14H16N2O3S/c1-4-18-13(17)12-15-16-14(20-12)19-11-7-5-6-10(8-11)9(2)3/h5-9H,4H2,1-3H3
InChIKeyGXSKIPDBWDFASX-UHFFFAOYSA-N
XLogP3.63
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80612799
ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate
CID 59459549
ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80612559
methyl 4-chloro-2-(3-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylate
CID 61037210
ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate
CID 80605907
ethyl 5-(1-ethoxypropan-2-yloxy)-1,3,4-thiadiazole-2-carboxylate
CID 103487209
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
CID 171865944
2-amino-5-(3-propan-2-ylphenoxy)benzoic acid
CID 60986562
ethyl 2-(3-chlorophenoxy)-1,3-thiazole-5-carboxylate
CID 59823678
2-(3-propan-2-ylphenoxy)-1,3-thiazole
CID 177129402
1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate
CID 86739330

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate (CID 80613132) is ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(Oc2cccc(C(C)C)c2)s1.
What is the InChIKey of ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is GXSKIPDBWDFASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-4-18-13(17)12-15-16-14(20-12)19-11-7-5-6-10(8-11)9(2)3/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 80613132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).