ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate

C13H15N3O2S2 — CID 7245320

IUPACethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)Sc1nnc(N)s1
InChIInChI=1S/C13H15N3O2S2/c1-2-18-11(17)10(8-9-6-4-3-5-7-9)19-13-16-15-12(14)20-13/h3-7,10H,2,8H2,1H3,(H2,14,15)/t10-/m0/s1
InChIKeyUFHFLHRXADHWJT-JTQLQIEISA-N
MW309.42 g/mol
LogP2.39
Rot. Bonds6

About ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate

ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate (PubChem CID 7245320) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate
PubChem CID7245320
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Nameethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)Sc1nnc(N)s1
InChIInChI=1S/C13H15N3O2S2/c1-2-18-11(17)10(8-9-6-4-3-5-7-9)19-13-16-15-12(14)20-13/h3-7,10H,2,8H2,1H3,(H2,14,15)/t10-/m0/s1
InChIKeyUFHFLHRXADHWJT-JTQLQIEISA-N
XLogP2.39
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(4-bromophenyl)propanoate
CID 2235629
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-diphenylbutanamide
CID 23857909
methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate
CID 2229142
ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate
CID 132505525
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
CID 103599961
propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 19199985
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl 2-(2-methylphenyl)sulfanylpentanoate
CID 79004796
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
CID 23914415

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate (CID 7245320) is ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)Sc1nnc(N)s1.
What is the InChIKey of ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate?
The InChIKey is UFHFLHRXADHWJT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-2-18-11(17)10(8-9-6-4-3-5-7-9)19-13-16-15-12(14)20-13/h3-7,10H,2,8H2,1H3,(H2,14,15)/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate?
ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate has a molecular weight of 309.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate is sourced from PubChem (CID 7245320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).