7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid

C21H28N2O4S3 — CID 14053134

IUPAC7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid
SMILESCCCc1c(CSc2nnc(SCCCCCCC(=O)O)s2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H28N2O4S3/c1-3-8-17-15(10-11-16(14(2)24)19(17)27)13-29-21-23-22-20(30-21)28-12-7-5-4-6-9-18(25)26/h10-11,27H,3-9,12-13H2,1-2H3,(H,25,26)
InChIKeyYZTVKJMHGCXUBU-UHFFFAOYSA-N
MW468.67 g/mol
LogP5.82
Rot. Bonds14

About 7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid

7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid (PubChem CID 14053134) has the molecular formula C21H28N2O4S3 and a molecular weight of 468.67 g/mol. Its IUPAC name is 7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid.

Molecular Properties

Compound Name7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid
PubChem CID14053134
Molecular FormulaC21H28N2O4S3
Molecular Weight468.67 g/mol
Exact Mass468.12
IUPAC Name7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid
SMILESCCCc1c(CSc2nnc(SCCCCCCC(=O)O)s2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H28N2O4S3/c1-3-8-17-15(10-11-16(14(2)24)19(17)27)13-29-21-23-22-20(30-21)28-12-7-5-4-6-9-18(25)26/h10-11,27H,3-9,12-13H2,1-2H3,(H,25,26)
InChIKeyYZTVKJMHGCXUBU-UHFFFAOYSA-N
XLogP5.82
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid?
The IUPAC name of 7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid (CID 14053134) is 7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid.
What is the SMILES notation for 7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid?
The canonical SMILES for 7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid is CCCc1c(CSc2nnc(SCCCCCCC(=O)O)s2)ccc(C(C)=O)c1O.
What is the InChIKey of 7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid?
The InChIKey is YZTVKJMHGCXUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S3/c1-3-8-17-15(10-11-16(14(2)24)19(17)27)13-29-21-23-22-20(30-21)28-12-7-5-4-6-9-18(25)26/h10-11,27H,3-9,12-13H2,1-2H3,(H,25,26).
What are the key properties of 7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid?
7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid has a molecular weight of 468.67 g/mol, XLogP of 5.82, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]heptanoic acid is sourced from PubChem (CID 14053134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).