[2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate

C23H18FN3O5S — CID 1253620

IUPAC[2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate
SMILESCOc1cccc(C=NN(C)C2=NS(=O)(=O)c3ccccc32)c1OC(=O)c1ccccc1F
InChIInChI=1S/C23H18FN3O5S/c1-27(22-17-10-4-6-13-20(17)33(29,30)26-22)25-14-15-8-7-12-19(31-2)21(15)32-23(28)16-9-3-5-11-18(16)24/h3-14H,1-2H3
InChIKeyGRYRLTJOQKSOKN-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.47
Rot. Bonds5

About [2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate

[2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate (PubChem CID 1253620) has the molecular formula C23H18FN3O5S and a molecular weight of 467.48 g/mol. Its IUPAC name is [2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate
PubChem CID1253620
Molecular FormulaC23H18FN3O5S
Molecular Weight467.48 g/mol
Exact Mass467.10
IUPAC Name[2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate
SMILESCOc1cccc(C=NN(C)C2=NS(=O)(=O)c3ccccc32)c1OC(=O)c1ccccc1F
InChIInChI=1S/C23H18FN3O5S/c1-27(22-17-10-4-6-13-20(17)33(29,30)26-22)25-14-15-8-7-12-19(31-2)21(15)32-23(28)16-9-3-5-11-18(16)24/h3-14H,1-2H3
InChIKeyGRYRLTJOQKSOKN-UHFFFAOYSA-N
XLogP3.47
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
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

[2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate
CID 94849330
methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate
CID 3324886
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]ethyl benzoate
CID 3686778
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate
CID 94849333
N-methyl-1,1-dioxo-N-(pyridin-2-ylmethylideneamino)-1,2-benzothiazol-3-amine
CID 5237949
N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 4614007
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol
CID 177250862
N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 6187283
(2-fluorophenyl) 2-methoxybenzoate
CID 91714946
N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine
CID 2567726
2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol
CID 136912815
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792

Frequently Asked Questions

What is the IUPAC name of [2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate?
The IUPAC name of [2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate (CID 1253620) is [2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate.
What is the SMILES notation for [2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate?
The canonical SMILES for [2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate is COc1cccc(C=NN(C)C2=NS(=O)(=O)c3ccccc32)c1OC(=O)c1ccccc1F.
What is the InChIKey of [2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate?
The InChIKey is GRYRLTJOQKSOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O5S/c1-27(22-17-10-4-6-13-20(17)33(29,30)26-22)25-14-15-8-7-12-19(31-2)21(15)32-23(28)16-9-3-5-11-18(16)24/h3-14H,1-2H3.
What are the key properties of [2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate?
[2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate has a molecular weight of 467.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate is sourced from PubChem (CID 1253620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).