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

C16H18FN3O3S2 — CID 7163803

IUPACethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H](CC)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C16H18FN3O3S2/c1-3-12(24-9-13(21)23-4-2)14(22)18-16-20-19-15(25-16)10-5-7-11(17)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,18,20,22)/t12-/m0/s1
InChIKeyARFGZCVGXLROFC-LBPRGKRZSA-N
MW383.47 g/mol
LogP3.36
Rot. Bonds8

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

ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate (PubChem CID 7163803) has the molecular formula C16H18FN3O3S2 and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
PubChem CID7163803
Molecular FormulaC16H18FN3O3S2
Molecular Weight383.47 g/mol
Exact Mass383.08
IUPAC Nameethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H](CC)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C16H18FN3O3S2/c1-3-12(24-9-13(21)23-4-2)14(22)18-16-20-19-15(25-16)10-5-7-11(17)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,18,20,22)/t12-/m0/s1
InChIKeyARFGZCVGXLROFC-LBPRGKRZSA-N
XLogP3.36
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163816
methyl 2-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 3679744
ethyl 2-[(2R)-1-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7121180
ethyl 2-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7163756
methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163812
ethyl 2-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 16815345
ethyl 2-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 3473531
methyl 2-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 16815350
methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 5214878
2-ethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3357171
2-amino-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 42757431
methyl 2-[(2R)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163793

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate (CID 7163803) is ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate is CCOC(=O)CS[C@@H](CC)C(=O)Nc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
The InChIKey is ARFGZCVGXLROFC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18FN3O3S2/c1-3-12(24-9-13(21)23-4-2)14(22)18-16-20-19-15(25-16)10-5-7-11(17)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,18,20,22)/t12-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate has a molecular weight of 383.47 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate is sourced from PubChem (CID 7163803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).