ethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate

C8H12N2O2S — CID 15389974

IUPACethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(C(C)C)ns1
InChIInChI=1S/C8H12N2O2S/c1-4-12-8(11)7-9-6(5(2)3)10-13-7/h5H,4H2,1-3H3
InChIKeyIPCWFCNYWRGHHC-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.84
Rot. Bonds3

About ethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate

ethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate (PubChem CID 15389974) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is ethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate
PubChem CID15389974
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Nameethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(C(C)C)ns1
InChIInChI=1S/C8H12N2O2S/c1-4-12-8(11)7-9-6(5(2)3)10-13-7/h5H,4H2,1-3H3
InChIKeyIPCWFCNYWRGHHC-UHFFFAOYSA-N
XLogP1.84
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of ethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate (CID 15389974) is ethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate is CCOC(=O)c1nc(C(C)C)ns1.
What is the InChIKey of ethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is IPCWFCNYWRGHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-4-12-8(11)7-9-6(5(2)3)10-13-7/h5H,4H2,1-3H3.
What are the key properties of ethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate?
ethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 15389974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).