[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate

C14H15N3O4S — CID 2872018

IUPAC[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccc(OC(C)=O)cc2)S1
InChIInChI=1S/C14H15N3O4S/c1-8(18)15-14-16-17(9(2)19)13(22-14)11-4-6-12(7-5-11)21-10(3)20/h4-7,13H,1-3H3,(H,15,16,18)
InChIKeyFBJKTMYERRLWNM-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.61
Rot. Bonds2

About [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate

[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate (PubChem CID 2872018) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate
PubChem CID2872018
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccc(OC(C)=O)cc2)S1
InChIInChI=1S/C14H15N3O4S/c1-8(18)15-14-16-17(9(2)19)13(22-14)11-4-6-12(7-5-11)21-10(3)20/h4-7,13H,1-3H3,(H,15,16,18)
InChIKeyFBJKTMYERRLWNM-UHFFFAOYSA-N
XLogP1.61
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-acetyl-2-phenyl-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 684427
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate
CID 23613351
N-[(2S)-3-acetyl-2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702813
N-[3-acetyl-2-(4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 2881891
N-[(2S)-3-acetyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702885
N-[3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613317
N-[(2R)-3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702852
N-[(2R)-3-acetyl-2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702862
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
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate
CID 23613378
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

Frequently Asked Questions

What is the IUPAC name of [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate?
The IUPAC name of [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate (CID 2872018) is [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate is CC(=O)NC1=NN(C(C)=O)C(c2ccc(OC(C)=O)cc2)S1.
What is the InChIKey of [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate?
The InChIKey is FBJKTMYERRLWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-8(18)15-14-16-17(9(2)19)13(22-14)11-4-6-12(7-5-11)21-10(3)20/h4-7,13H,1-3H3,(H,15,16,18).
What are the key properties of [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate?
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate has a molecular weight of 321.36 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate is sourced from PubChem (CID 2872018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).