[3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate

C23H16FN3O3S2 — CID 6872642

IUPAC[3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1cccc(OC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H16FN3O3S2/c24-17-7-4-6-16(12-17)22(29)30-18-8-3-5-15(11-18)13-25-27-21(28)14-31-23-26-19-9-1-2-10-20(19)32-23/h1-13H,14H2,(H,27,28)/b25-13+
InChIKeyASEGMLHEBAQXDB-DHRITJCHSA-N
MW465.53 g/mol
LogP4.90
Rot. Bonds7

About [3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate

[3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (PubChem CID 6872642) has the molecular formula C23H16FN3O3S2 and a molecular weight of 465.53 g/mol. Its IUPAC name is [3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
PubChem CID6872642
Molecular FormulaC23H16FN3O3S2
Molecular Weight465.53 g/mol
Exact Mass465.06
IUPAC Name[3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1cccc(OC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H16FN3O3S2/c24-17-7-4-6-16(12-17)22(29)30-18-8-3-5-15(11-18)13-25-27-21(28)14-31-23-26-19-9-1-2-10-20(19)32-23/h1-13H,14H2,(H,27,28)/b25-13+
InChIKeyASEGMLHEBAQXDB-DHRITJCHSA-N
XLogP4.90
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.90
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6872767
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-butoxyphenyl)methylideneamino]acetamide
CID 46300607
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300614
[5-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6174951
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300952
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide
CID 8979484
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300612
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]acetamide
CID 126239890
4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5435376
[4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 46300959
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 1386193

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The IUPAC name of [3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (CID 6872642) is [3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is O=C(CSc1nc2ccccc2s1)N/N=C/c1cccc(OC(=O)c2cccc(F)c2)c1.
What is the InChIKey of [3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The InChIKey is ASEGMLHEBAQXDB-DHRITJCHSA-N. The full InChI is InChI=1S/C23H16FN3O3S2/c24-17-7-4-6-16(12-17)22(29)30-18-8-3-5-15(11-18)13-25-27-21(28)14-31-23-26-19-9-1-2-10-20(19)32-23/h1-13H,14H2,(H,27,28)/b25-13+.
What are the key properties of [3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
[3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate has a molecular weight of 465.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 6872642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).