[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate

C19H19N3O6S — CID 92702959

IUPAC[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate
SMILESCCOc1cc([C@H]2SC(NC(C)=O)=NN2C(C)=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C19H19N3O6S/c1-4-26-16-10-13(7-8-14(16)28-18(25)15-6-5-9-27-15)17-22(12(3)24)21-19(29-17)20-11(2)23/h5-10,17H,4H2,1-3H3,(H,20,21,23)/t17-/m1/s1
InChIKeyIMQPUDZXXCMYNE-QGZVFWFLSA-N
MW417.44 g/mol
LogP2.90
Rot. Bonds5

About [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate

[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate (PubChem CID 92702959) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate
PubChem CID92702959
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate
SMILESCCOc1cc([C@H]2SC(NC(C)=O)=NN2C(C)=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C19H19N3O6S/c1-4-26-16-10-13(7-8-14(16)28-18(25)15-6-5-9-27-15)17-22(12(3)24)21-19(29-17)20-11(2)23/h5-10,17H,4H2,1-3H3,(H,20,21,23)/t17-/m1/s1
InChIKeyIMQPUDZXXCMYNE-QGZVFWFLSA-N
XLogP2.90
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate
CID 92702952
N-[3-acetyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 3474830
N-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613334
N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702985
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate
CID 2872018
N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702843
N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702804
N-[3-acetyl-2-[2-[[2,4,5-tris[[2-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 139236040
(2-ethoxy-4-formylphenyl) furan-2-carboxylate
CID 672303
N-[2-[3-[(E)-4-[3-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]but-2-enoxy]phenyl]-3-acetyl-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 139226079
N-[(2R)-3-acetyl-2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702802
[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate
CID 92703241

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate (CID 92702959) is [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate is CCOc1cc([C@H]2SC(NC(C)=O)=NN2C(C)=O)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate?
The InChIKey is IMQPUDZXXCMYNE-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-4-26-16-10-13(7-8-14(16)28-18(25)15-6-5-9-27-15)17-22(12(3)24)21-19(29-17)20-11(2)23/h5-10,17H,4H2,1-3H3,(H,20,21,23)/t17-/m1/s1.
What are the key properties of [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate?
[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 92702959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).