2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol

C34H27FN2OS — CID 138712342

IUPAC2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol
SMILESCCCCc1cc(-c2cccc3ccccc23)c2nc(-c3ccccc3/N=C/c3cc(F)ccc3O)sc2c1
InChIInChI=1S/C34H27FN2OS/c1-2-3-9-22-18-29(27-14-8-11-23-10-4-5-12-26(23)27)33-32(19-22)39-34(37-33)28-13-6-7-15-30(28)36-21-24-20-25(35)16-17-31(24)38/h4-8,10-21,38H,2-3,9H2,1H3/b36-21+
InChIKeyAHPMQDIYMMTPBR-QLQYKETESA-N
MW530.67 g/mol
LogP9.72
Rot. Bonds7

About 2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol

2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol (PubChem CID 138712342) has the molecular formula C34H27FN2OS and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol
PubChem CID138712342
Molecular FormulaC34H27FN2OS
Molecular Weight530.67 g/mol
Exact Mass530.18
IUPAC Name2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol
SMILESCCCCc1cc(-c2cccc3ccccc23)c2nc(-c3ccccc3/N=C/c3cc(F)ccc3O)sc2c1
InChIInChI=1S/C34H27FN2OS/c1-2-3-9-22-18-29(27-14-8-11-23-10-4-5-12-26(23)27)33-32(19-22)39-34(37-33)28-13-6-7-15-30(28)36-21-24-20-25(35)16-17-31(24)38/h4-8,10-21,38H,2-3,9H2,1H3/b36-21+
InChIKeyAHPMQDIYMMTPBR-QLQYKETESA-N
XLogP9.72
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol?
The IUPAC name of 2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol (CID 138712342) is 2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol.
What is the SMILES notation for 2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol?
The canonical SMILES for 2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol is CCCCc1cc(-c2cccc3ccccc23)c2nc(-c3ccccc3/N=C/c3cc(F)ccc3O)sc2c1.
What is the InChIKey of 2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol?
The InChIKey is AHPMQDIYMMTPBR-QLQYKETESA-N. The full InChI is InChI=1S/C34H27FN2OS/c1-2-3-9-22-18-29(27-14-8-11-23-10-4-5-12-26(23)27)33-32(19-22)39-34(37-33)28-13-6-7-15-30(28)36-21-24-20-25(35)16-17-31(24)38/h4-8,10-21,38H,2-3,9H2,1H3/b36-21+.
What are the key properties of 2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol?
2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol has a molecular weight of 530.67 g/mol, XLogP of 9.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-butyl-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-fluorophenol is sourced from PubChem (CID 138712342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).