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

C20H13FN2OS — CID 4245763

IUPAC2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-fluorophenol
SMILESOc1c(F)cccc1/C=N/c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H13FN2OS/c21-16-5-3-4-14(19(16)24)12-22-15-10-8-13(9-11-15)20-23-17-6-1-2-7-18(17)25-20/h1-12,24H/b22-12+
InChIKeyUAPRECBKXBHINP-WSDLNYQXSA-N
MW348.40 g/mol
LogP5.56
Rot. Bonds3

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

2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-fluorophenol (PubChem CID 4245763) has the molecular formula C20H13FN2OS and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-fluorophenol
PubChem CID4245763
Molecular FormulaC20H13FN2OS
Molecular Weight348.40 g/mol
Exact Mass348.07
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-fluorophenol
SMILESOc1c(F)cccc1/C=N/c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H13FN2OS/c21-16-5-3-4-14(19(16)24)12-22-15-10-8-13(9-11-15)20-23-17-6-1-2-7-18(17)25-20/h1-12,24H/b22-12+
InChIKeyUAPRECBKXBHINP-WSDLNYQXSA-N
XLogP5.56
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.56
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-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-fluorophenol?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-fluorophenol (CID 4245763) is 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-fluorophenol.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-fluorophenol?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-fluorophenol is Oc1c(F)cccc1/C=N/c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-fluorophenol?
The InChIKey is UAPRECBKXBHINP-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H13FN2OS/c21-16-5-3-4-14(19(16)24)12-22-15-10-8-13(9-11-15)20-23-17-6-1-2-7-18(17)25-20/h1-12,24H/b22-12+.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-fluorophenol?
2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-fluorophenol has a molecular weight of 348.40 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-fluorophenol is sourced from PubChem (CID 4245763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).