4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid

C29H38N2O5S4Si — CID 58571526

IUPAC4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid
SMILESC=Cc1ccc(CSc2nnc(SCc3ccc(C(C)CC(C)(CSC[Si](CO)(OC)OC)C(=O)O)cc3)s2)cc1
InChIInChI=1S/C29H38N2O5S4Si/c1-6-22-7-9-23(10-8-22)16-38-27-30-31-28(40-27)39-17-24-11-13-25(14-12-24)21(2)15-29(3,26(33)34)18-37-20-41(19-32,35-4)36-5/h6-14,21,32H,1,15-20H2,2-5H3,(H,33,34)
InChIKeyPECDUYICZSYGBI-UHFFFAOYSA-N
MW650.99 g/mol
LogP6.89
Rot. Bonds18

About 4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid

4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid (PubChem CID 58571526) has the molecular formula C29H38N2O5S4Si and a molecular weight of 650.99 g/mol. Its IUPAC name is 4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid
PubChem CID58571526
Molecular FormulaC29H38N2O5S4Si
Molecular Weight650.99 g/mol
Exact Mass650.14
IUPAC Name4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid
SMILESC=Cc1ccc(CSc2nnc(SCc3ccc(C(C)CC(C)(CSC[Si](CO)(OC)OC)C(=O)O)cc3)s2)cc1
InChIInChI=1S/C29H38N2O5S4Si/c1-6-22-7-9-23(10-8-22)16-38-27-30-31-28(40-27)39-17-24-11-13-25(14-12-24)21(2)15-29(3,26(33)34)18-37-20-41(19-32,35-4)36-5/h6-14,21,32H,1,15-20H2,2-5H3,(H,33,34)
InChIKeyPECDUYICZSYGBI-UHFFFAOYSA-N
XLogP6.89
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.99
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid?
The IUPAC name of 4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid (CID 58571526) is 4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid.
What is the SMILES notation for 4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid?
The canonical SMILES for 4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid is C=Cc1ccc(CSc2nnc(SCc3ccc(C(C)CC(C)(CSC[Si](CO)(OC)OC)C(=O)O)cc3)s2)cc1.
What is the InChIKey of 4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid?
The InChIKey is PECDUYICZSYGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O5S4Si/c1-6-22-7-9-23(10-8-22)16-38-27-30-31-28(40-27)39-17-24-11-13-25(14-12-24)21(2)15-29(3,26(33)34)18-37-20-41(19-32,35-4)36-5/h6-14,21,32H,1,15-20H2,2-5H3,(H,33,34).
What are the key properties of 4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid?
4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid has a molecular weight of 650.99 g/mol, XLogP of 6.89, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid is sourced from PubChem (CID 58571526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).