2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate

C16H12N3O3S- — CID 7457404

IUPAC2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(/C=N\Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H13N3O3S/c20-15(21)10-22-12-7-5-11(6-8-12)9-17-19-16-18-13-3-1-2-4-14(13)23-16/h1-9H,10H2,(H,18,19)(H,20,21)/p-1/b17-9-
InChIKeyRRRPRDMABXXUEM-MFOYZWKCSA-M
MW326.36 g/mol
LogP1.87
Rot. Bonds6

About 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate

2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate (PubChem CID 7457404) has the molecular formula C16H12N3O3S- and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
PubChem CID7457404
Molecular FormulaC16H12N3O3S-
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(/C=N\Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H13N3O3S/c20-15(21)10-22-12-7-5-11(6-8-12)9-17-19-16-18-13-3-1-2-4-14(13)23-16/h1-9H,10H2,(H,18,19)(H,20,21)/p-1/b17-9-
InChIKeyRRRPRDMABXXUEM-MFOYZWKCSA-M
XLogP1.87
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 6062885
N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6301261
2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7997533
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3136850
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
CID 5099485
[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate
CID 126027109
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
CID 135630268
2-[4-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]phenoxy]acetate
CID 9076234
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline
CID 139801856
N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 2851090

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate (CID 7457404) is 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate is O=C([O-])COc1ccc(/C=N\Nc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate?
The InChIKey is RRRPRDMABXXUEM-MFOYZWKCSA-M. The full InChI is InChI=1S/C16H13N3O3S/c20-15(21)10-22-12-7-5-11(6-8-12)9-17-19-16-18-13-3-1-2-4-14(13)23-16/h1-9H,10H2,(H,18,19)(H,20,21)/p-1/b17-9-.
What are the key properties of 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate?
2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate has a molecular weight of 326.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 7457404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).