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

C19H16FN3O4S — CID 92703245

IUPAC[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate
SMILESCC(=O)NC1=NN(C(C)=O)[C@H](c2cccc(OC(=O)c3ccccc3F)c2)S1
InChIInChI=1S/C19H16FN3O4S/c1-11(24)21-19-22-23(12(2)25)17(28-19)13-6-5-7-14(10-13)27-18(26)15-8-3-4-9-16(15)20/h3-10,17H,1-2H3,(H,21,22,24)/t17-/m0/s1
InChIKeyJEANLXMRLRVVJT-KRWDZBQOSA-N
MW401.42 g/mol
LogP3.05
Rot. Bonds3

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

[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate (PubChem CID 92703245) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate
PubChem CID92703245
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Name[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate
SMILESCC(=O)NC1=NN(C(C)=O)[C@H](c2cccc(OC(=O)c3ccccc3F)c2)S1
InChIInChI=1S/C19H16FN3O4S/c1-11(24)21-19-22-23(12(2)25)17(28-19)13-6-5-7-14(10-13)27-18(26)15-8-3-4-9-16(15)20/h3-10,17H,1-2H3,(H,21,22,24)/t17-/m0/s1
InChIKeyJEANLXMRLRVVJT-KRWDZBQOSA-N
XLogP3.05
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.05
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
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
[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-[(2R)-3-acetyl-2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702802
N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702985
N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613314
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-(2,6-dimethylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702862
N-[(2R)-3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702852
[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate
CID 92702959

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate?
The IUPAC name of [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate (CID 92703245) is [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate is CC(=O)NC1=NN(C(C)=O)[C@H](c2cccc(OC(=O)c3ccccc3F)c2)S1.
What is the InChIKey of [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate?
The InChIKey is JEANLXMRLRVVJT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c1-11(24)21-19-22-23(12(2)25)17(28-19)13-6-5-7-14(10-13)27-18(26)15-8-3-4-9-16(15)20/h3-10,17H,1-2H3,(H,21,22,24)/t17-/m0/s1.
What are the key properties of [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate?
[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate has a molecular weight of 401.42 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 92703245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).