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1-{(E)-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}naphthalen-2-ol

PubChem CID
135472675
Structure
1-{(E)-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}naphthalen-2-ol_small.png
1-{(E)-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}naphthalen-2-ol_3D_Structure.png
1-{(E)-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}naphthalen-2-ol__Crystal_Structure.png
Molecular Formula
Synonyms
  • NABT
  • Probes1_000399
  • Probes2_000467
  • STK261331
  • STK605433
Molecular Weight
319.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2019-01-15
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-{(E)-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}naphthalen-2-ol.png

1.2 3D Conformer

1.3 Crystal Structures

COD Number
Associated Article
Zhang, Xinyu; Jiang, Yuqian; Xiao, Nao. Monitoring ADP and ATP in vivo using a fluorescent Ga(iii)-probe complex.. Chemical communications (Cambridge, England) 2018;54(91):12812-12815. DOI: 10.1039/c8cc06311g
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Space group number
14
a
17.1396 Å
b
4.0692 Å
c
22.0699 Å
α
90 °
β
108.746 °
γ
90 °
Z
4
Z'
1
Residual factor
0.0658

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C18H13N3OS/c22-16-10-9-12-5-1-2-6-13(12)14(16)11-19-21-18-20-15-7-3-4-8-17(15)23-18/h1-11,22H,(H,20,21)/b19-11+
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

OEIQOKPNLCRCFM-YBFXNURJSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1=CC=C2C(=C1)C=CC(=C2/C=N/NC3=NC4=CC=CC=C4S3)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H13N3OS
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
319.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
5.2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
319.07793322 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
319.07793322 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
85.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
432
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Literature

7.1 Chemical Co-Occurrences in Literature

7.2 Chemical-Gene Co-Occurrences in Literature

7.3 Chemical-Disease Co-Occurrences in Literature

8 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. SpectraBase
    2-Hydroxy-1-naphthaldehyde 1,3-benzothiazol-2-ylhydrazone
    https://spectrabase.com/spectrum/A37VHMU4jI
  3. PubChem
CONTENTS