2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate

C17H16N2O5S — CID 135403665

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H16N2O5S/c1-23-14-8-4-2-6-12(14)17(20)24-11-10-18-16-13-7-3-5-9-15(13)25(21,22)19-16/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyBYEWNDHQQPYUCA-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.59
Rot. Bonds5

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate (PubChem CID 135403665) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate
PubChem CID135403665
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H16N2O5S/c1-23-14-8-4-2-6-12(14)17(20)24-11-10-18-16-13-7-3-5-9-15(13)25(21,22)19-16/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyBYEWNDHQQPYUCA-UHFFFAOYSA-N
XLogP1.59
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate (CID 135403665) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate is COc1ccccc1C(=O)OCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate?
The InChIKey is BYEWNDHQQPYUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-23-14-8-4-2-6-12(14)17(20)24-11-10-18-16-13-7-3-5-9-15(13)25(21,22)19-16/h2-9H,10-11H2,1H3,(H,18,19).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate has a molecular weight of 360.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methoxybenzoate is sourced from PubChem (CID 135403665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).