1-{(E)-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}naphthalen-2-ol
PubChem CID
135472675
Structure
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
Chemical Structure Depiction
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
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
1-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
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)
OEIQOKPNLCRCFM-YBFXNURJSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
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)
C18H13N3OS
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- NABT
- Probes1_000399
- Probes2_000467
- STK261331
- STK605433
- AKOS000613122
- AKOS005541403
- 43093-97-6
- Z49559673
- 2-hydroxy-1-naphthaldehyde 1,3-benzothiazol-2-ylhydrazone
- 1-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-ol
- 1-{(E)-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}naphthalen-2-ol
- 2-HYDROXY-1-NAPHTHALDEHYDE 1-(1,3-BENZOTHIAZOL-2-YL)HYDRAZONE
- 1-{(E)-[(2Z)-1,3-benzothiazol-2(3H)-ylidenehydrazinylidene]methyl}naphthalen-2-ol
Property Name
Property Value
Reference
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)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Crystallography Open Database (COD)LICENSEAll 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/
- SpectraBase2-Hydroxy-1-naphthaldehyde 1,3-benzothiazol-2-ylhydrazonehttps://spectrabase.com/spectrum/A37VHMU4jI
- PubChem
CONTENTS