[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C17H20N2O8S2 — CID 26829120

IUPAC[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1cc(-c2nnc(SCC(=O)O[C@H]3CCS(=O)(=O)C3)o2)cc(OC)c1OC
InChIInChI=1S/C17H20N2O8S2/c1-23-12-6-10(7-13(24-2)15(12)25-3)16-18-19-17(27-16)28-8-14(20)26-11-4-5-29(21,22)9-11/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyHEPRBZXKFKFQPF-NSHDSACASA-N
MW444.49 g/mol
LogP1.58
Rot. Bonds8

About [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 26829120) has the molecular formula C17H20N2O8S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID26829120
Molecular FormulaC17H20N2O8S2
Molecular Weight444.49 g/mol
Exact Mass444.07
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1cc(-c2nnc(SCC(=O)O[C@H]3CCS(=O)(=O)C3)o2)cc(OC)c1OC
InChIInChI=1S/C17H20N2O8S2/c1-23-12-6-10(7-13(24-2)15(12)25-3)16-18-19-17(27-16)28-8-14(20)26-11-4-5-29(21,22)9-11/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyHEPRBZXKFKFQPF-NSHDSACASA-N
XLogP1.58
TPSA127.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536588
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 42963568
1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049
N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40842820
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7458557
1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6477302
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 16536546
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9362424
2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7987095
N-[(2S)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857409
N-[(2R)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857408
2-prop-2-enylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 2274823

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 26829120) is [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COc1cc(-c2nnc(SCC(=O)O[C@H]3CCS(=O)(=O)C3)o2)cc(OC)c1OC.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is HEPRBZXKFKFQPF-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N2O8S2/c1-23-12-6-10(7-13(24-2)15(12)25-3)16-18-19-17(27-16)28-8-14(20)26-11-4-5-29(21,22)9-11/h6-7,11H,4-5,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 444.49 g/mol, XLogP of 1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 26829120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).