[2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate

C23H18ClN3O5S — CID 94849330

IUPAC[2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cccc(/C=N\N(C)C2=NS(=O)(=O)c3ccccc32)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O5S/c1-27(22-18-7-3-4-9-20(18)33(29,30)26-22)25-14-16-6-5-8-19(31-2)21(16)32-23(28)15-10-12-17(24)13-11-15/h3-14H,1-2H3/b25-14-
InChIKeyZTIKOWMUADWHSL-QFEZKATASA-N
MW483.93 g/mol
LogP3.98
Rot. Bonds5

About [2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate

[2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate (PubChem CID 94849330) has the molecular formula C23H18ClN3O5S and a molecular weight of 483.93 g/mol. Its IUPAC name is [2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate
PubChem CID94849330
Molecular FormulaC23H18ClN3O5S
Molecular Weight483.93 g/mol
Exact Mass483.07
IUPAC Name[2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cccc(/C=N\N(C)C2=NS(=O)(=O)c3ccccc32)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O5S/c1-27(22-18-7-3-4-9-20(18)33(29,30)26-22)25-14-16-6-5-8-19(31-2)21(16)32-23(28)15-10-12-17(24)13-11-15/h3-14H,1-2H3/b25-14-
InChIKeyZTIKOWMUADWHSL-QFEZKATASA-N
XLogP3.98
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.98
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-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate
CID 1253620
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate
CID 94849333
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
4-chloro-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5425927
N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 4614007
2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate
CID 4611599
[2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6138569
4-chloro-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 5416523
N-methyl-1,1-dioxo-N-[(2,3,4-trimethoxyphenyl)methyl]-1,2-benzothiazol-3-amine
CID 2567726
1-(4-chlorophenyl)-3-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]urea
CID 110536875
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 31420244

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate (CID 94849330) is [2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate is COc1cccc(/C=N\N(C)C2=NS(=O)(=O)c3ccccc32)c1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate?
The InChIKey is ZTIKOWMUADWHSL-QFEZKATASA-N. The full InChI is InChI=1S/C23H18ClN3O5S/c1-27(22-18-7-3-4-9-20(18)33(29,30)26-22)25-14-16-6-5-8-19(31-2)21(16)32-23(28)15-10-12-17(24)13-11-15/h3-14H,1-2H3/b25-14-.
What are the key properties of [2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate?
[2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 483.93 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 94849330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).