ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate

C9H14N2O3S — CID 80604960

IUPACethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(OC(C)(C)C)s1
InChIInChI=1S/C9H14N2O3S/c1-5-13-7(12)6-10-11-8(15-6)14-9(2,3)4/h5H2,1-4H3
InChIKeyRJTUWXSIGRONFC-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.89
Rot. Bonds3

About ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate

ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 80604960) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate
PubChem CID80604960
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Nameethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(OC(C)(C)C)s1
InChIInChI=1S/C9H14N2O3S/c1-5-13-7(12)6-10-11-8(15-6)14-9(2,3)4/h5H2,1-4H3
InChIKeyRJTUWXSIGRONFC-UHFFFAOYSA-N
XLogP1.89
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80610282
ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate
CID 80613049
ethyl 5-[2-(2-methoxyethoxy)ethoxy]-1,3,4-thiadiazole-2-carboxylate
CID 113426788
ethyl 5-(1-ethoxypropan-2-yloxy)-1,3,4-thiadiazole-2-carboxylate
CID 103487209
ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate
CID 59459549
ethyl 5-(aminomethyl)-1,3,4-thiadiazole-2-carboxylate;hydrochloride
CID 146082356
ethyl 5-(thiophen-2-ylmethoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80605668
ethyl 5-(3-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80612799
ethyl 5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazole-2-carboxylate
CID 80605907
ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate
CID 80605209
ethyl 5-(3-fluorophenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80612155
ethyl 5-(2-methoxy-4-methylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80612559

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate (CID 80604960) is ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(OC(C)(C)C)s1.
What is the InChIKey of ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is RJTUWXSIGRONFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-5-13-7(12)6-10-11-8(15-6)14-9(2,3)4/h5H2,1-4H3.
What are the key properties of ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 230.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 80604960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).