[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate

C22H27N3O4S — CID 1131933

IUPAC[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate
SMILESCCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)C(C)C
InChIInChI=1S/C22H27N3O4S/c1-5-25(6-2)14-16-13-17(11-12-19(16)29-22(26)15(3)4)23-21-18-9-7-8-10-20(18)30(27,28)24-21/h7-13,15H,5-6,14H2,1-4H3,(H,23,24)
InChIKeyNOEGSCORQNNDKH-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.65
Rot. Bonds7

About [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate

[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate (PubChem CID 1131933) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate
PubChem CID1131933
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate
SMILESCCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)C(C)C
InChIInChI=1S/C22H27N3O4S/c1-5-25(6-2)14-16-13-17(11-12-19(16)29-22(26)15(3)4)23-21-18-9-7-8-10-20(18)30(27,28)24-21/h7-13,15H,5-6,14H2,1-4H3,(H,23,24)
InChIKeyNOEGSCORQNNDKH-UHFFFAOYSA-N
XLogP3.65
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate?
The IUPAC name of [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate (CID 1131933) is [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate is CCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)C(C)C.
What is the InChIKey of [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate?
The InChIKey is NOEGSCORQNNDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-5-25(6-2)14-16-13-17(11-12-19(16)29-22(26)15(3)4)23-21-18-9-7-8-10-20(18)30(27,28)24-21/h7-13,15H,5-6,14H2,1-4H3,(H,23,24).
What are the key properties of [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate?
[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate has a molecular weight of 429.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylpropanoate is sourced from PubChem (CID 1131933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).