2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-(azepan-1-yl)acetate

C17H23N3O4S — CID 135417060

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-(azepan-1-yl)acetate
SMILESO=C(CN1CCCCCC1)OCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H23N3O4S/c21-16(13-20-10-5-1-2-6-11-20)24-12-9-18-17-14-7-3-4-8-15(14)25(22,23)19-17/h3-4,7-8H,1-2,5-6,9-13H2,(H,18,19)
InChIKeyQMZRTZAADUKIPI-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.14
Rot. Bonds5

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-(azepan-1-yl)acetate

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-(azepan-1-yl)acetate (PubChem CID 135417060) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-(azepan-1-yl)acetate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-(azepan-1-yl)acetate
PubChem CID135417060
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-(azepan-1-yl)acetate
SMILESO=C(CN1CCCCCC1)OCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H23N3O4S/c21-16(13-20-10-5-1-2-6-11-20)24-12-9-18-17-14-7-3-4-8-15(14)25(22,23)19-17/h3-4,7-8H,1-2,5-6,9-13H2,(H,18,19)
InChIKeyQMZRTZAADUKIPI-UHFFFAOYSA-N
XLogP1.14
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.14
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-(azepan-1-yl)acetate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-(azepan-1-yl)acetate (CID 135417060) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-(azepan-1-yl)acetate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-(azepan-1-yl)acetate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-(azepan-1-yl)acetate is O=C(CN1CCCCCC1)OCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-(azepan-1-yl)acetate?
The InChIKey is QMZRTZAADUKIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c21-16(13-20-10-5-1-2-6-11-20)24-12-9-18-17-14-7-3-4-8-15(14)25(22,23)19-17/h3-4,7-8H,1-2,5-6,9-13H2,(H,18,19).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-(azepan-1-yl)acetate?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-(azepan-1-yl)acetate has a molecular weight of 365.46 g/mol, XLogP of 1.14, 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-(azepan-1-yl)acetate is sourced from PubChem (CID 135417060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).