2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol

C30H19FN2O2S — CID 138712477

IUPAC2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol
SMILESOc1cc(-c2cccc3ccccc23)c2nc(-c3ccccc3/N=C/c3cc(F)ccc3O)sc2c1
InChIInChI=1S/C30H19FN2O2S/c31-20-12-13-27(35)19(14-20)17-32-26-11-4-3-9-24(26)30-33-29-25(15-21(34)16-28(29)36-30)23-10-5-7-18-6-1-2-8-22(18)23/h1-17,34-35H/b32-17+
InChIKeyQCYRUFIBGJLMQD-VTNSRFBWSA-N
MW490.56 g/mol
LogP8.08
Rot. Bonds4

About 2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol

2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol (PubChem CID 138712477) has the molecular formula C30H19FN2O2S and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol
PubChem CID138712477
Molecular FormulaC30H19FN2O2S
Molecular Weight490.56 g/mol
Exact Mass490.12
IUPAC Name2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol
SMILESOc1cc(-c2cccc3ccccc23)c2nc(-c3ccccc3/N=C/c3cc(F)ccc3O)sc2c1
InChIInChI=1S/C30H19FN2O2S/c31-20-12-13-27(35)19(14-20)17-32-26-11-4-3-9-24(26)30-33-29-25(15-21(34)16-28(29)36-30)23-10-5-7-18-6-1-2-8-22(18)23/h1-17,34-35H/b32-17+
InChIKeyQCYRUFIBGJLMQD-VTNSRFBWSA-N
XLogP8.08
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol (CID 138712477) is 2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol is Oc1cc(-c2cccc3ccccc23)c2nc(-c3ccccc3/N=C/c3cc(F)ccc3O)sc2c1.
What is the InChIKey of 2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol?
The InChIKey is QCYRUFIBGJLMQD-VTNSRFBWSA-N. The full InChI is InChI=1S/C30H19FN2O2S/c31-20-12-13-27(35)19(14-20)17-32-26-11-4-3-9-24(26)30-33-29-25(15-21(34)16-28(29)36-30)23-10-5-7-18-6-1-2-8-22(18)23/h1-17,34-35H/b32-17+.
What are the key properties of 2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol?
2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol has a molecular weight of 490.56 g/mol, XLogP of 8.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]phenyl]-4-naphthalen-1-yl-1,3-benzothiazol-6-ol is sourced from PubChem (CID 138712477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).