[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate

C18H18N2O4S — CID 135420142

IUPAC[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate
SMILESCC(C)(COC(=O)c1ccccc1)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18N2O4S/c1-18(2,12-24-17(21)13-8-4-3-5-9-13)19-16-14-10-6-7-11-15(14)25(22,23)20-16/h3-11H,12H2,1-2H3,(H,19,20)
InChIKeyBWMNHEARKPLNNZ-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.36
Rot. Bonds4

About [2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate

[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate (PubChem CID 135420142) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is [2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate
PubChem CID135420142
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate
SMILESCC(C)(COC(=O)c1ccccc1)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18N2O4S/c1-18(2,12-24-17(21)13-8-4-3-5-9-13)19-16-14-10-6-7-11-15(14)25(22,23)20-16/h3-11H,12H2,1-2H3,(H,19,20)
InChIKeyBWMNHEARKPLNNZ-UHFFFAOYSA-N
XLogP2.36
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]-2-methylpropyl] benzoate?
The IUPAC name of [2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate (CID 135420142) is [2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate.
What is the SMILES notation for [2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate?
The canonical SMILES for [2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate is CC(C)(COC(=O)c1ccccc1)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of [2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate?
The InChIKey is BWMNHEARKPLNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-18(2,12-24-17(21)13-8-4-3-5-9-13)19-16-14-10-6-7-11-15(14)25(22,23)20-16/h3-11H,12H2,1-2H3,(H,19,20).
What are the key properties of [2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate?
[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate has a molecular weight of 358.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropyl] benzoate is sourced from PubChem (CID 135420142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).