2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol

C36H31FN2O3S — CID 135448051

About 2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol

2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol (PubChem CID 135448051) has the molecular formula C36H31FN2O3S and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol
• PubChem CID: 135448051
• Molecular Formula: C36H31FN2O3S
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.20
• IUPAC Name: 2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol
• SMILES: CCCCCCc1cc2cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)cs3)/c(=N/c3ccc(F)cc3)oc2cc1O
• InChI: InChI=1S/C36H31FN2O3S/c1-2-3-4-6-9-25-20-26-21-31(35(42-34(26)22-33(25)40)38-28-16-14-27(37)15-17-28)36-39-32(23-43-36)24-12-18-30(19-13-24)41-29-10-7-5-8-11-29/h5,7-8,10-23,40H,2-4,6,9H2,1H3/b38-35-
• InChIKey: SJDKUOIVCUOHHG-DIGXQUICSA-N
• XLogP: 10.22
• TPSA: 67.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol?

The IUPAC name of 2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol (CID 135448051) is 2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol.

What is the SMILES notation for 2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol?

The canonical SMILES for 2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol is CCCCCCc1cc2cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)cs3)/c(=N/c3ccc(F)cc3)oc2cc1O.

What is the InChIKey of 2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol?

The InChIKey is SJDKUOIVCUOHHG-DIGXQUICSA-N. The full InChI is InChI=1S/C36H31FN2O3S/c1-2-3-4-6-9-25-20-26-21-31(35(42-34(26)22-33(25)40)38-28-16-14-27(37)15-17-28)36-39-32(23-43-36)24-12-18-30(19-13-24)41-29-10-7-5-8-11-29/h5,7-8,10-23,40H,2-4,6,9H2,1H3/b38-35-.

What are the key properties of 2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol?

2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol has a molecular weight of 590.72 g/mol, XLogP of 10.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol is sourced from PubChem (CID 135448051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).