2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole

C26H28F2N2O4S3 — CID 5175934

IUPAC2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole
SMILESFc1ccc(C2(CCCSc3nnc(SCCCC4(c5ccc(F)cc5)OCCO4)s3)OCCO2)cc1
InChIInChI=1S/C26H28F2N2O4S3/c27-21-7-3-19(4-8-21)25(31-13-14-32-25)11-1-17-35-23-29-30-24(37-23)36-18-2-12-26(33-15-16-34-26)20-5-9-22(28)10-6-20/h3-10H,1-2,11-18H2
InChIKeyZGQRUJRKYIGQLW-UHFFFAOYSA-N
MW566.72 g/mol
LogP6.36
Rot. Bonds12

About 2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole

2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole (PubChem CID 5175934) has the molecular formula C26H28F2N2O4S3 and a molecular weight of 566.72 g/mol. Its IUPAC name is 2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole
PubChem CID5175934
Molecular FormulaC26H28F2N2O4S3
Molecular Weight566.72 g/mol
Exact Mass566.12
IUPAC Name2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole
SMILESFc1ccc(C2(CCCSc3nnc(SCCCC4(c5ccc(F)cc5)OCCO4)s3)OCCO2)cc1
InChIInChI=1S/C26H28F2N2O4S3/c27-21-7-3-19(4-8-21)25(31-13-14-32-25)11-1-17-35-23-29-30-24(37-23)36-18-2-12-26(33-15-16-34-26)20-5-9-22(28)10-6-20/h3-10H,1-2,11-18H2
InChIKeyZGQRUJRKYIGQLW-UHFFFAOYSA-N
XLogP6.36
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 56.36
H-Bond Donors ≤ 50
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 2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole (CID 5175934) is 2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole is Fc1ccc(C2(CCCSc3nnc(SCCCC4(c5ccc(F)cc5)OCCO4)s3)OCCO2)cc1.
What is the InChIKey of 2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is ZGQRUJRKYIGQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O4S3/c27-21-7-3-19(4-8-21)25(31-13-14-32-25)11-1-17-35-23-29-30-24(37-23)36-18-2-12-26(33-15-16-34-26)20-5-9-22(28)10-6-20/h3-10H,1-2,11-18H2.
What are the key properties of 2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole?
2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 566.72 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 5175934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).