ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate

C15H20N2O2S — CID 126091650

IUPACethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate
SMILESCCOC(=O)[C@@H](CC)[C@]1(C)NN=C(c2ccccc2)S1
InChIInChI=1S/C15H20N2O2S/c1-4-12(14(18)19-5-2)15(3)17-16-13(20-15)11-9-7-6-8-10-11/h6-10,12,17H,4-5H2,1-3H3/t12-,15-/m1/s1
InChIKeyWXTAXJIORUTCOI-IUODEOHRSA-N
MW292.40 g/mol
LogP2.99
Rot. Bonds5

About ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate

ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate (PubChem CID 126091650) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate
PubChem CID126091650
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Nameethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate
SMILESCCOC(=O)[C@@H](CC)[C@]1(C)NN=C(c2ccccc2)S1
InChIInChI=1S/C15H20N2O2S/c1-4-12(14(18)19-5-2)15(3)17-16-13(20-15)11-9-7-6-8-10-11/h6-10,12,17H,4-5H2,1-3H3/t12-,15-/m1/s1
InChIKeyWXTAXJIORUTCOI-IUODEOHRSA-N
XLogP2.99
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate?
The IUPAC name of ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate (CID 126091650) is ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate?
The canonical SMILES for ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate is CCOC(=O)[C@@H](CC)[C@]1(C)NN=C(c2ccccc2)S1.
What is the InChIKey of ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate?
The InChIKey is WXTAXJIORUTCOI-IUODEOHRSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-4-12(14(18)19-5-2)15(3)17-16-13(20-15)11-9-7-6-8-10-11/h6-10,12,17H,4-5H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate?
ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate has a molecular weight of 292.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2R)-2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl]butanoate is sourced from PubChem (CID 126091650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).