2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole

C22H19FN2OS2 — CID 22426483

IUPAC2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole
SMILESCCCCOc1ccc(-c2csc(-c3nc(-c4ccc(F)cc4)cs3)n2)cc1
InChIInChI=1S/C22H19FN2OS2/c1-2-3-12-26-18-10-6-16(7-11-18)20-14-28-22(25-20)21-24-19(13-27-21)15-4-8-17(23)9-5-15/h4-11,13-14H,2-3,12H2,1H3
InChIKeyFONSMTZOILALQG-UHFFFAOYSA-N
MW410.54 g/mol
LogP6.92
Rot. Bonds7

About 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole

2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole (PubChem CID 22426483) has the molecular formula C22H19FN2OS2 and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole
PubChem CID22426483
Molecular FormulaC22H19FN2OS2
Molecular Weight410.54 g/mol
Exact Mass410.09
IUPAC Name2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole
SMILESCCCCOc1ccc(-c2csc(-c3nc(-c4ccc(F)cc4)cs3)n2)cc1
InChIInChI=1S/C22H19FN2OS2/c1-2-3-12-26-18-10-6-16(7-11-18)20-14-28-22(25-20)21-24-19(13-27-21)15-4-8-17(23)9-5-15/h4-11,13-14H,2-3,12H2,1H3
InChIKeyFONSMTZOILALQG-UHFFFAOYSA-N
XLogP6.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole 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-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole?
The IUPAC name of 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole (CID 22426483) is 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole is CCCCOc1ccc(-c2csc(-c3nc(-c4ccc(F)cc4)cs3)n2)cc1.
What is the InChIKey of 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole?
The InChIKey is FONSMTZOILALQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2OS2/c1-2-3-12-26-18-10-6-16(7-11-18)20-14-28-22(25-20)21-24-19(13-27-21)15-4-8-17(23)9-5-15/h4-11,13-14H,2-3,12H2,1H3.
What are the key properties of 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole?
2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole has a molecular weight of 410.54 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 22426483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).