[4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate

C25H29N3O5S — CID 92702952

IUPAC[4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate
SMILESCCOc1cc([C@@H]2SC(NC(C)=O)=NN2C(C)=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H29N3O5S/c1-7-32-21-14-18(22-28(16(3)30)27-24(34-22)26-15(2)29)10-13-20(21)33-23(31)17-8-11-19(12-9-17)25(4,5)6/h8-14,22H,7H2,1-6H3,(H,26,27,29)/t22-/m0/s1
InChIKeyZIKWTBNNAKNZKG-QFIPXVFZSA-N
MW483.59 g/mol
LogP4.60
Rot. Bonds5

About [4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate

[4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate (PubChem CID 92702952) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is [4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate
PubChem CID92702952
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name[4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate
SMILESCCOc1cc([C@@H]2SC(NC(C)=O)=NN2C(C)=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H29N3O5S/c1-7-32-21-14-18(22-28(16(3)30)27-24(34-22)26-15(2)29)10-13-20(21)33-23(31)17-8-11-19(12-9-17)25(4,5)6/h8-14,22H,7H2,1-6H3,(H,26,27,29)/t22-/m0/s1
InChIKeyZIKWTBNNAKNZKG-QFIPXVFZSA-N
XLogP4.60
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] furan-2-carboxylate
CID 92702959
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)-2-chlorophenyl] 4-methylbenzoate
CID 23613378
[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate
CID 92702963
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate
CID 2872018
N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702985
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-[(2R)-3-acetyl-2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702802
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
[3-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]phenyl] 2-fluorobenzoate
CID 92703245
N-[(2R)-3-acetyl-2-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702851
[4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chlorophenyl] 4-methylbenzenesulfonate
CID 92703006

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate (CID 92702952) is [4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate is CCOc1cc([C@@H]2SC(NC(C)=O)=NN2C(C)=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate?
The InChIKey is ZIKWTBNNAKNZKG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-7-32-21-14-18(22-28(16(3)30)27-24(34-22)26-15(2)29)10-13-20(21)33-23(31)17-8-11-19(12-9-17)25(4,5)6/h8-14,22H,7H2,1-6H3,(H,26,27,29)/t22-/m0/s1.
What are the key properties of [4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate?
[4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate has a molecular weight of 483.59 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxyphenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 92702952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).