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

C34H27FN2O2S — CID 138712051

IUPAC2-butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol
SMILESCCCCc1cc(O)cc(/C=N/c2ccccc2-c2nc3c(-c4cccc5ccccc45)cc(F)cc3s2)c1O
InChIInChI=1S/C34H27FN2O2S/c1-2-3-9-22-16-25(38)17-23(33(22)39)20-36-30-15-7-6-13-28(30)34-37-32-29(18-24(35)19-31(32)40-34)27-14-8-11-21-10-4-5-12-26(21)27/h4-8,10-20,38-39H,2-3,9H2,1H3/b36-20+
InChIKeyKDVTWTSJAGMBIC-ZSNJKBEMSA-N
MW546.67 g/mol
LogP9.43
Rot. Bonds7

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

2-butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol (PubChem CID 138712051) has the molecular formula C34H27FN2O2S and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol
PubChem CID138712051
Molecular FormulaC34H27FN2O2S
Molecular Weight546.67 g/mol
Exact Mass546.18
IUPAC Name2-butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol
SMILESCCCCc1cc(O)cc(/C=N/c2ccccc2-c2nc3c(-c4cccc5ccccc45)cc(F)cc3s2)c1O
InChIInChI=1S/C34H27FN2O2S/c1-2-3-9-22-16-25(38)17-23(33(22)39)20-36-30-15-7-6-13-28(30)34-37-32-29(18-24(35)19-31(32)40-34)27-14-8-11-21-10-4-5-12-26(21)27/h4-8,10-20,38-39H,2-3,9H2,1H3/b36-20+
InChIKeyKDVTWTSJAGMBIC-ZSNJKBEMSA-N
XLogP9.43
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol?
The IUPAC name of 2-butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol (CID 138712051) is 2-butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol.
What is the SMILES notation for 2-butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol?
The canonical SMILES for 2-butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol is CCCCc1cc(O)cc(/C=N/c2ccccc2-c2nc3c(-c4cccc5ccccc45)cc(F)cc3s2)c1O.
What is the InChIKey of 2-butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol?
The InChIKey is KDVTWTSJAGMBIC-ZSNJKBEMSA-N. The full InChI is InChI=1S/C34H27FN2O2S/c1-2-3-9-22-16-25(38)17-23(33(22)39)20-36-30-15-7-6-13-28(30)34-37-32-29(18-24(35)19-31(32)40-34)27-14-8-11-21-10-4-5-12-26(21)27/h4-8,10-20,38-39H,2-3,9H2,1H3/b36-20+.
What are the key properties of 2-butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol?
2-butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol has a molecular weight of 546.67 g/mol, XLogP of 9.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[[2-(6-fluoro-4-naphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]benzene-1,4-diol is sourced from PubChem (CID 138712051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).