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

C18H17BrN2O5S — CID 135412855

IUPAC2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate
SMILESO=C(OCCOCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1Br
InChIInChI=1S/C18H17BrN2O5S/c19-15-7-3-1-5-13(15)18(22)26-12-11-25-10-9-20-17-14-6-2-4-8-16(14)27(23,24)21-17/h1-8H,9-12H2,(H,20,21)
InChIKeyQPRVUWGLNRRLMB-UHFFFAOYSA-N
MW453.31 g/mol
LogP2.36
Rot. Bonds7

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

2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate (PubChem CID 135412855) has the molecular formula C18H17BrN2O5S and a molecular weight of 453.31 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate.

Molecular Properties

Compound Name2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate
PubChem CID135412855
Molecular FormulaC18H17BrN2O5S
Molecular Weight453.31 g/mol
Exact Mass452.00
IUPAC Name2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate
SMILESO=C(OCCOCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1Br
InChIInChI=1S/C18H17BrN2O5S/c19-15-7-3-1-5-13(15)18(22)26-12-11-25-10-9-20-17-14-6-2-4-8-16(14)27(23,24)21-17/h1-8H,9-12H2,(H,20,21)
InChIKeyQPRVUWGLNRRLMB-UHFFFAOYSA-N
XLogP2.36
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 52.36
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'}

Analyze 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]ethyl benzoate
CID 135402625
[2-(4-Bromophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135550922
2-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]ethyl 2-fluorobenzoate
CID 135462801
3-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]propyl 4-fluorobenzoate
CID 135471673
3-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]propyl 2-fluorobenzoate
CID 135430120
3-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]propyl 4-(dimethylsulfamoyl)benzoate
CID 135439149
2-{2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]ethoxy}ethyl benzoate
CID 135442757
2-[(1,1-Dioxo-1,2-benzothiazol-3-yl)amino]ethyl 4-(dimethylsulfamoyl)benzoate
CID 135450567
2-{2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]ethoxy}ethyl 4-fluorobenzoate
CID 135466635
3-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]propyl 2-methylbenzoate
CID 135418606
3-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]propyl benzoate
CID 135470960
2-[(1,1-Dioxido-1,2-benzothiazol-3-yl)amino]-2-methylpropyl benzoate
CID 135420142

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate?
The IUPAC name of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate (CID 135412855) is 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate.
What is the SMILES notation for 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate?
The canonical SMILES for 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate is O=C(OCCOCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1Br.
What is the InChIKey of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate?
The InChIKey is QPRVUWGLNRRLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O5S/c19-15-7-3-1-5-13(15)18(22)26-12-11-25-10-9-20-17-14-6-2-4-8-16(14)27(23,24)21-17/h1-8H,9-12H2,(H,20,21).
What are the key properties of 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate?
2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate has a molecular weight of 453.31 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethoxy]ethyl 2-bromobenzoate is sourced from PubChem (CID 135412855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).