ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate

C12H19N3O3S2 — CID 7121062

IUPACethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H](C)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C12H19N3O3S2/c1-5-18-9(16)6-19-8(4)10(17)13-12-15-14-11(20-12)7(2)3/h7-8H,5-6H2,1-4H3,(H,13,15,17)/t8-/m0/s1
InChIKeyHFVKLENADNTXAH-QMMMGPOBSA-N
MW317.44 g/mol
LogP2.28
Rot. Bonds7

About ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate

ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate (PubChem CID 7121062) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate
PubChem CID7121062
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Nameethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H](C)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C12H19N3O3S2/c1-5-18-9(16)6-19-8(4)10(17)13-12-15-14-11(20-12)7(2)3/h7-8H,5-6H2,1-4H3,(H,13,15,17)/t8-/m0/s1
InChIKeyHFVKLENADNTXAH-QMMMGPOBSA-N
XLogP2.28
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2R)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate
CID 7163749
ethyl 2-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7163756
ethyl 2-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 16815345
ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate
CID 666246
methyl 2-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 16815350
ethyl 2-[[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264963
ethyl 2-[[5-[[(2R)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264987
methyl 2-[(2S)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7163764
ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264997
S-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] ethanethioate
CID 17308981
ethyl 2-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 9445287
ethyl 2-[1-(2,6-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 85010740

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate (CID 7121062) is ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate is CCOC(=O)CS[C@@H](C)C(=O)Nc1nnc(C(C)C)s1.
What is the InChIKey of ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate?
The InChIKey is HFVKLENADNTXAH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-5-18-9(16)6-19-8(4)10(17)13-12-15-14-11(20-12)7(2)3/h7-8H,5-6H2,1-4H3,(H,13,15,17)/t8-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate?
ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate has a molecular weight of 317.44 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate is sourced from PubChem (CID 7121062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).