2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole

C23H26F2N2S — CID 19763057

IUPAC2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole
SMILESCCCCCc1ccc(-c2ccc(-c3nnc(CCCC)s3)c(F)c2F)cc1
InChIInChI=1S/C23H26F2N2S/c1-3-5-7-8-16-10-12-17(13-11-16)18-14-15-19(22(25)21(18)24)23-27-26-20(28-23)9-6-4-2/h10-15H,3-9H2,1-2H3
InChIKeyXCRVRJJBRDXPQQ-UHFFFAOYSA-N
MW400.54 g/mol
LogP7.23
Rot. Bonds9

About 2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole

2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole (PubChem CID 19763057) has the molecular formula C23H26F2N2S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole
PubChem CID19763057
Molecular FormulaC23H26F2N2S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole
SMILESCCCCCc1ccc(-c2ccc(-c3nnc(CCCC)s3)c(F)c2F)cc1
InChIInChI=1S/C23H26F2N2S/c1-3-5-7-8-16-10-12-17(13-11-16)18-14-15-19(22(25)21(18)24)23-27-26-20(28-23)9-6-4-2/h10-15H,3-9H2,1-2H3
InChIKeyXCRVRJJBRDXPQQ-UHFFFAOYSA-N
XLogP7.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole (CID 19763057) is 2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole is CCCCCc1ccc(-c2ccc(-c3nnc(CCCC)s3)c(F)c2F)cc1.
What is the InChIKey of 2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole?
The InChIKey is XCRVRJJBRDXPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2S/c1-3-5-7-8-16-10-12-17(13-11-16)18-14-15-19(22(25)21(18)24)23-27-26-20(28-23)9-6-4-2/h10-15H,3-9H2,1-2H3.
What are the key properties of 2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole?
2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole has a molecular weight of 400.54 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 19763057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).