2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid

C24H26N2O5S3 — CID 14053147

IUPAC2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid
SMILESCCCc1c(CSc2nnc(SCc3ccc(OC(C)C(=O)O)cc3)s2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H26N2O5S3/c1-4-5-20-17(8-11-19(14(2)27)21(20)28)13-33-24-26-25-23(34-24)32-12-16-6-9-18(10-7-16)31-15(3)22(29)30/h6-11,15,28H,4-5,12-13H2,1-3H3,(H,29,30)
InChIKeyHWRKUQPGRUDFSA-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.84
Rot. Bonds12

About 2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid

2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid (PubChem CID 14053147) has the molecular formula C24H26N2O5S3 and a molecular weight of 518.68 g/mol. Its IUPAC name is 2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid
PubChem CID14053147
Molecular FormulaC24H26N2O5S3
Molecular Weight518.68 g/mol
Exact Mass518.10
IUPAC Name2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid
SMILESCCCc1c(CSc2nnc(SCc3ccc(OC(C)C(=O)O)cc3)s2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H26N2O5S3/c1-4-5-20-17(8-11-19(14(2)27)21(20)28)13-33-24-26-25-23(34-24)32-12-16-6-9-18(10-7-16)31-15(3)22(29)30/h6-11,15,28H,4-5,12-13H2,1-3H3,(H,29,30)
InChIKeyHWRKUQPGRUDFSA-UHFFFAOYSA-N
XLogP5.84
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid (CID 14053147) is 2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid is CCCc1c(CSc2nnc(SCc3ccc(OC(C)C(=O)O)cc3)s2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid?
The InChIKey is HWRKUQPGRUDFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S3/c1-4-5-20-17(8-11-19(14(2)27)21(20)28)13-33-24-26-25-23(34-24)32-12-16-6-9-18(10-7-16)31-15(3)22(29)30/h6-11,15,28H,4-5,12-13H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid?
2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid has a molecular weight of 518.68 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(4-acetyl-3-hydroxy-2-propylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenoxy]propanoic acid is sourced from PubChem (CID 14053147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).