2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole

C26H33FN2S — CID 18997770

IUPAC2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole
SMILESCCCCCCCCCc1nnc(-c2ccc(-c3ccc(CCC)cc3)c(F)c2)s1
InChIInChI=1S/C26H33FN2S/c1-3-5-6-7-8-9-10-12-25-28-29-26(30-25)22-17-18-23(24(27)19-22)21-15-13-20(11-4-2)14-16-21/h13-19H,3-12H2,1-2H3
InChIKeyMSDFTIUDPOQRSN-UHFFFAOYSA-N
MW424.63 g/mol
LogP8.26
Rot. Bonds12

About 2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole

2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole (PubChem CID 18997770) has the molecular formula C26H33FN2S and a molecular weight of 424.63 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole
PubChem CID18997770
Molecular FormulaC26H33FN2S
Molecular Weight424.63 g/mol
Exact Mass424.23
IUPAC Name2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole
SMILESCCCCCCCCCc1nnc(-c2ccc(-c3ccc(CCC)cc3)c(F)c2)s1
InChIInChI=1S/C26H33FN2S/c1-3-5-6-7-8-9-10-12-25-28-29-26(30-25)22-17-18-23(24(27)19-22)21-15-13-20(11-4-2)14-16-21/h13-19H,3-12H2,1-2H3
InChIKeyMSDFTIUDPOQRSN-UHFFFAOYSA-N
XLogP8.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole (CID 18997770) is 2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole is CCCCCCCCCc1nnc(-c2ccc(-c3ccc(CCC)cc3)c(F)c2)s1.
What is the InChIKey of 2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole?
The InChIKey is MSDFTIUDPOQRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2S/c1-3-5-6-7-8-9-10-12-25-28-29-26(30-25)22-17-18-23(24(27)19-22)21-15-13-20(11-4-2)14-16-21/h13-19H,3-12H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole?
2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole has a molecular weight of 424.63 g/mol, XLogP of 8.26, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(4-propylphenyl)phenyl]-5-nonyl-1,3,4-thiadiazole is sourced from PubChem (CID 18997770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).