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

C20H19N3O4S — CID 23613351

IUPAC[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccc(OC(=O)c3cccc(C)c3)cc2)S1
InChIInChI=1S/C20H19N3O4S/c1-12-5-4-6-16(11-12)19(26)27-17-9-7-15(8-10-17)18-23(14(3)25)22-20(28-18)21-13(2)24/h4-11,18H,1-3H3,(H,21,22,24)
InChIKeyAZCDRPTXMXSQFX-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.22
Rot. Bonds3

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

[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate (PubChem CID 23613351) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate
PubChem CID23613351
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate
SMILESCC(=O)NC1=NN(C(C)=O)C(c2ccc(OC(=O)c3cccc(C)c3)cc2)S1
InChIInChI=1S/C20H19N3O4S/c1-12-5-4-6-16(11-12)19(26)27-17-9-7-15(8-10-17)18-23(14(3)25)22-20(28-18)21-13(2)24/h4-11,18H,1-3H3,(H,21,22,24)
InChIKeyAZCDRPTXMXSQFX-UHFFFAOYSA-N
XLogP3.22
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.22
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

[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate
CID 2872018
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate
CID 23613378
[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] thiophene-2-carboxylate
CID 92703241
N-[(2R)-3-acetyl-2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702862
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
(4-acetylphenyl) 3-methylbenzoate
CID 795319
N-[(2S)-3-acetyl-2-[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702888
N-[(2R)-3-acetyl-2-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703044
(4-methylphenyl) 3-acetamidobenzoate
CID 47098191
N-[3-acetyl-2-[2-[3-(4-methylphenoxy)propoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613451
N-[(2S)-3-acetyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92703247

Frequently Asked Questions

What is the IUPAC name of [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate?
The IUPAC name of [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate (CID 23613351) is [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate?
The canonical SMILES for [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate is CC(=O)NC1=NN(C(C)=O)C(c2ccc(OC(=O)c3cccc(C)c3)cc2)S1.
What is the InChIKey of [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate?
The InChIKey is AZCDRPTXMXSQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-5-4-6-16(11-12)19(26)27-17-9-7-15(8-10-17)18-23(14(3)25)22-20(28-18)21-13(2)24/h4-11,18H,1-3H3,(H,21,22,24).
What are the key properties of [4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate?
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] 3-methylbenzoate has a molecular weight of 397.46 g/mol, XLogP of 3.22, 3 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] 3-methylbenzoate is sourced from PubChem (CID 23613351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).