2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol

C32H20FIN2OS — CID 138712151

IUPAC2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol
SMILESOc1ccc(I)cc1/C=N/c1ccccc1-c1nc2c(-c3ccccc3)cc(-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C32H20FIN2OS/c33-24-12-10-20(11-13-24)22-17-27(21-6-2-1-3-7-21)31-30(18-22)38-32(36-31)26-8-4-5-9-28(26)35-19-23-16-25(34)14-15-29(23)37/h1-19,37H/b35-19+
InChIKeyIOQAIQVJDYLXFL-XZYGTATASA-N
MW626.49 g/mol
LogP9.50
Rot. Bonds5

About 2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol

2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol (PubChem CID 138712151) has the molecular formula C32H20FIN2OS and a molecular weight of 626.49 g/mol. Its IUPAC name is 2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol.

Molecular Properties

Compound Name2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol
PubChem CID138712151
Molecular FormulaC32H20FIN2OS
Molecular Weight626.49 g/mol
Exact Mass626.03
IUPAC Name2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol
SMILESOc1ccc(I)cc1/C=N/c1ccccc1-c1nc2c(-c3ccccc3)cc(-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C32H20FIN2OS/c33-24-12-10-20(11-13-24)22-17-27(21-6-2-1-3-7-21)31-30(18-22)38-32(36-31)26-8-4-5-9-28(26)35-19-23-16-25(34)14-15-29(23)37/h1-19,37H/b35-19+
InChIKeyIOQAIQVJDYLXFL-XZYGTATASA-N
XLogP9.50
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.49
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol?
The IUPAC name of 2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol (CID 138712151) is 2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol.
What is the SMILES notation for 2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol?
The canonical SMILES for 2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol is Oc1ccc(I)cc1/C=N/c1ccccc1-c1nc2c(-c3ccccc3)cc(-c3ccc(F)cc3)cc2s1.
What is the InChIKey of 2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol?
The InChIKey is IOQAIQVJDYLXFL-XZYGTATASA-N. The full InChI is InChI=1S/C32H20FIN2OS/c33-24-12-10-20(11-13-24)22-17-27(21-6-2-1-3-7-21)31-30(18-22)38-32(36-31)26-8-4-5-9-28(26)35-19-23-16-25(34)14-15-29(23)37/h1-19,37H/b35-19+.
What are the key properties of 2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol?
2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol has a molecular weight of 626.49 g/mol, XLogP of 9.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(4-fluorophenyl)-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]-4-iodophenol is sourced from PubChem (CID 138712151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).