2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate

C23H20N2O5S — CID 30391528

IUPAC2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
SMILESCc1ccccc1OCCOC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H20N2O5S/c1-16-6-2-4-8-20(16)29-14-15-30-23(26)17-10-12-18(13-11-17)24-22-19-7-3-5-9-21(19)31(27,28)25-22/h2-13H,14-15H2,1H3,(H,24,25)
InChIKeyNUKBKTRMMZFVDE-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.79
Rot. Bonds6

About 2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate

2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate (PubChem CID 30391528) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
PubChem CID30391528
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
SMILESCc1ccccc1OCCOC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H20N2O5S/c1-16-6-2-4-8-20(16)29-14-15-30-23(26)17-10-12-18(13-11-17)24-22-19-7-3-5-9-21(19)31(27,28)25-22/h2-13H,14-15H2,1H3,(H,24,25)
InChIKeyNUKBKTRMMZFVDE-UHFFFAOYSA-N
XLogP3.79
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate (CID 30391528) is 2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate is Cc1ccccc1OCCOC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The InChIKey is NUKBKTRMMZFVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-16-6-2-4-8-20(16)29-14-15-30-23(26)17-10-12-18(13-11-17)24-22-19-7-3-5-9-21(19)31(27,28)25-22/h2-13H,14-15H2,1H3,(H,24,25).
What are the key properties of 2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate has a molecular weight of 436.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate is sourced from PubChem (CID 30391528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).