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

C20H12Cl2N2O4S — CID 75537571

IUPAC[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccccc1NC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H12Cl2N2O4S/c21-12-9-10-13(15(22)11-12)20(25)28-17-7-3-2-6-16(17)23-19-14-5-1-4-8-18(14)29(26,27)24-19/h1-11H,(H,23,24)
InChIKeyAEJACVDXCKEFBG-UHFFFAOYSA-N
MW447.30 g/mol
LogP4.77
Rot. Bonds3

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

[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate (PubChem CID 75537571) has the molecular formula C20H12Cl2N2O4S and a molecular weight of 447.30 g/mol. Its IUPAC name is [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate
PubChem CID75537571
Molecular FormulaC20H12Cl2N2O4S
Molecular Weight447.30 g/mol
Exact Mass445.99
IUPAC Name[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccccc1NC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H12Cl2N2O4S/c21-12-9-10-13(15(22)11-12)20(25)28-17-7-3-2-6-16(17)23-19-14-5-1-4-8-18(14)29(26,27)24-19/h1-11H,(H,23,24)
InChIKeyAEJACVDXCKEFBG-UHFFFAOYSA-N
XLogP4.77
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate (CID 75537571) is [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate is O=C(Oc1ccccc1NC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate?
The InChIKey is AEJACVDXCKEFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O4S/c21-12-9-10-13(15(22)11-12)20(25)28-17-7-3-2-6-16(17)23-19-14-5-1-4-8-18(14)29(26,27)24-19/h1-11H,(H,23,24).
What are the key properties of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate?
[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2,4-dichlorobenzoate has a molecular weight of 447.30 g/mol, XLogP of 4.77, 3 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-yl)amino]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 75537571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).