ethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate

C20H26N2O4S3 — CID 14373004

IUPACethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
SMILESCCCc1c(CSc2nnc(SCCCC(=O)OCC)s2)ccc(C(C)=O)c1O
InChIInChI=1S/C20H26N2O4S3/c1-4-7-16-14(9-10-15(13(3)23)18(16)25)12-28-20-22-21-19(29-20)27-11-6-8-17(24)26-5-2/h9-10,25H,4-8,11-12H2,1-3H3
InChIKeyQWGYXEDVJUMNRW-UHFFFAOYSA-N
MW454.64 g/mol
LogP5.13
Rot. Bonds12

About ethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate

ethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate (PubChem CID 14373004) has the molecular formula C20H26N2O4S3 and a molecular weight of 454.64 g/mol. Its IUPAC name is ethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
PubChem CID14373004
Molecular FormulaC20H26N2O4S3
Molecular Weight454.64 g/mol
Exact Mass454.11
IUPAC Nameethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
SMILESCCCc1c(CSc2nnc(SCCCC(=O)OCC)s2)ccc(C(C)=O)c1O
InChIInChI=1S/C20H26N2O4S3/c1-4-7-16-14(9-10-15(13(3)23)18(16)25)12-28-20-22-21-19(29-20)27-11-6-8-17(24)26-5-2/h9-10,25H,4-8,11-12H2,1-3H3
InChIKeyQWGYXEDVJUMNRW-UHFFFAOYSA-N
XLogP5.13
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate (CID 14373004) is ethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate is CCCc1c(CSc2nnc(SCCCC(=O)OCC)s2)ccc(C(C)=O)c1O.
What is the InChIKey of ethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The InChIKey is QWGYXEDVJUMNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S3/c1-4-7-16-14(9-10-15(13(3)23)18(16)25)12-28-20-22-21-19(29-20)27-11-6-8-17(24)26-5-2/h9-10,25H,4-8,11-12H2,1-3H3.
What are the key properties of ethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
ethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate has a molecular weight of 454.64 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 14373004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).