2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate

C24H20ClN3O5S — CID 94849333

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate
SMILESCOc1ccccc1/C=N\N(CCOC(=O)c1ccc(Cl)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C24H20ClN3O5S/c1-32-21-8-4-2-6-18(21)16-26-28(14-15-33-24(29)17-10-12-19(25)13-11-17)23-20-7-3-5-9-22(20)34(30,31)27-23/h2-13,16H,14-15H2,1H3/b26-16-
InChIKeyHLVSZUUSUYJIEP-QQXSKIMKSA-N
MW497.96 g/mol
LogP3.99
Rot. Bonds7

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate (PubChem CID 94849333) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate
PubChem CID94849333
Molecular FormulaC24H20ClN3O5S
Molecular Weight497.96 g/mol
Exact Mass497.08
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate
SMILESCOc1ccccc1/C=N\N(CCOC(=O)c1ccc(Cl)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C24H20ClN3O5S/c1-32-21-8-4-2-6-18(21)16-26-28(14-15-33-24(29)17-10-12-19(25)13-11-17)23-20-7-3-5-9-22(20)34(30,31)27-23/h2-13,16H,14-15H2,1H3/b26-16-
InChIKeyHLVSZUUSUYJIEP-QQXSKIMKSA-N
XLogP3.99
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 53.99
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'}

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]ethyl benzoate
CID 3686778
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile
CID 4275173
[2-[(Z)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 4-chlorobenzoate
CID 94849330
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate
CID 94849331
2-(4-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 4-fluorobenzoate
CID 4611599
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol
CID 177250862
2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3,5-dimethoxybenzoate
CID 5243393
[2-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-6-methoxyphenyl] 2-fluorobenzoate
CID 1253620
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide
CID 4619533
methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate
CID 3324886
3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol
CID 172952009

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate (CID 94849333) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate is COc1ccccc1/C=N\N(CCOC(=O)c1ccc(Cl)cc1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate?
The InChIKey is HLVSZUUSUYJIEP-QQXSKIMKSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-32-21-8-4-2-6-18(21)16-26-28(14-15-33-24(29)17-10-12-19(25)13-11-17)23-20-7-3-5-9-22(20)34(30,31)27-23/h2-13,16H,14-15H2,1H3/b26-16-.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate has a molecular weight of 497.96 g/mol, XLogP of 3.99, 7 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)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate is sourced from PubChem (CID 94849333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).