ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate

C13H14N2O2S2 — CID 103599961

IUPACethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1nnc(C)s1)c1ccccc1
InChIInChI=1S/C13H14N2O2S2/c1-3-17-12(16)11(10-7-5-4-6-8-10)19-13-15-14-9(2)18-13/h4-8,11H,3H2,1-2H3
InChIKeyNETWTZVEZVLASF-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.24
Rot. Bonds5

About ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate

ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate (PubChem CID 103599961) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
PubChem CID103599961
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Nameethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1nnc(C)s1)c1ccccc1
InChIInChI=1S/C13H14N2O2S2/c1-3-17-12(16)11(10-7-5-4-6-8-10)19-13-15-14-9(2)18-13/h4-8,11H,3H2,1-2H3
InChIKeyNETWTZVEZVLASF-UHFFFAOYSA-N
XLogP3.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(methylcarbamoyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetamide
CID 7474505
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 3170095
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 17444785
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
(2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid
CID 27153276
ethyl (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-phenylacetate
CID 129370374
ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
CID 106676893
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate
CID 139649475
ethyl 2-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 4215757
(2S)-2-[[5-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 27765782

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate?
The IUPAC name of ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate (CID 103599961) is ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate is CCOC(=O)C(Sc1nnc(C)s1)c1ccccc1.
What is the InChIKey of ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate?
The InChIKey is NETWTZVEZVLASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-3-17-12(16)11(10-7-5-4-6-8-10)19-13-15-14-9(2)18-13/h4-8,11H,3H2,1-2H3.
What are the key properties of ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate?
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate has a molecular weight of 294.40 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate is sourced from PubChem (CID 103599961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).