2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C26H40N2O3S4 — CID 54322339

IUPAC2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCCCCCCCCCCCCCCCCc1cc(S)c(Sc2nnc(SCC(=O)O)s2)cc1O
InChIInChI=1S/C26H40N2O3S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-22(32)23(18-21(20)29)34-26-28-27-25(35-26)33-19-24(30)31/h17-18,29,32H,2-16,19H2,1H3,(H,30,31)
InChIKeySSMWJQYRVWUDHT-UHFFFAOYSA-N
MW556.89 g/mol
LogP8.88
Rot. Bonds20

About 2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 54322339) has the molecular formula C26H40N2O3S4 and a molecular weight of 556.89 g/mol. Its IUPAC name is 2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID54322339
Molecular FormulaC26H40N2O3S4
Molecular Weight556.89 g/mol
Exact Mass556.19
IUPAC Name2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCCCCCCCCCCCCCCCCc1cc(S)c(Sc2nnc(SCC(=O)O)s2)cc1O
InChIInChI=1S/C26H40N2O3S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-22(32)23(18-21(20)29)34-26-28-27-25(35-26)33-19-24(30)31/h17-18,29,32H,2-16,19H2,1H3,(H,30,31)
InChIKeySSMWJQYRVWUDHT-UHFFFAOYSA-N
XLogP8.88
TPSA83.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.89
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 54322339) is 2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CCCCCCCCCCCCCCCCc1cc(S)c(Sc2nnc(SCC(=O)O)s2)cc1O.
What is the InChIKey of 2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is SSMWJQYRVWUDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O3S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-22(32)23(18-21(20)29)34-26-28-27-25(35-26)33-19-24(30)31/h17-18,29,32H,2-16,19H2,1H3,(H,30,31).
What are the key properties of 2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 556.89 g/mol, XLogP of 8.88, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 54322339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).