2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate

C22H17N3O6S — CID 1207471

IUPAC2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate
SMILESO=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H17N3O6S/c26-22(16-7-6-10-18(15-16)25(27)28)31-14-13-24(17-8-2-1-3-9-17)21-19-11-4-5-12-20(19)32(29,30)23-21/h1-12,15H,13-14H2
InChIKeyMDGAWMKFLSBROQ-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.41
Rot. Bonds6

About 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate

2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate (PubChem CID 1207471) has the molecular formula C22H17N3O6S and a molecular weight of 451.46 g/mol. Its IUPAC name is 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate.

Molecular Properties

Compound Name2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate
PubChem CID1207471
Molecular FormulaC22H17N3O6S
Molecular Weight451.46 g/mol
Exact Mass451.08
IUPAC Name2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate
SMILESO=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H17N3O6S/c26-22(16-7-6-10-18(15-16)25(27)28)31-14-13-24(17-8-2-1-3-9-17)21-19-11-4-5-12-20(19)32(29,30)23-21/h1-12,15H,13-14H2
InChIKeyMDGAWMKFLSBROQ-UHFFFAOYSA-N
XLogP3.41
TPSA119.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate?
The IUPAC name of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate (CID 1207471) is 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate.
What is the SMILES notation for 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate?
The canonical SMILES for 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate is O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate?
The InChIKey is MDGAWMKFLSBROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6S/c26-22(16-7-6-10-18(15-16)25(27)28)31-14-13-24(17-8-2-1-3-9-17)21-19-11-4-5-12-20(19)32(29,30)23-21/h1-12,15H,13-14H2.
What are the key properties of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate?
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate has a molecular weight of 451.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-nitrobenzoate is sourced from PubChem (CID 1207471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).