2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate

C23H19N3O6S — CID 21213702

IUPAC2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate
SMILESCc1ccc(N(CCOC(=O)c2ccc([N+](=O)[O-])cc2)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H19N3O6S/c1-16-6-10-18(11-7-16)25(22-20-4-2-3-5-21(20)33(30,31)24-22)14-15-32-23(27)17-8-12-19(13-9-17)26(28)29/h2-13H,14-15H2,1H3
InChIKeyGCTSYSBMJNSCOZ-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.72
Rot. Bonds6

About 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate

2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate (PubChem CID 21213702) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate
PubChem CID21213702
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC Name2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate
SMILESCc1ccc(N(CCOC(=O)c2ccc([N+](=O)[O-])cc2)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H19N3O6S/c1-16-6-10-18(11-7-16)25(22-20-4-2-3-5-21(20)33(30,31)24-22)14-15-32-23(27)17-8-12-19(13-9-17)26(28)29/h2-13H,14-15H2,1H3
InChIKeyGCTSYSBMJNSCOZ-UHFFFAOYSA-N
XLogP3.72
TPSA119.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.72
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)-4-methylanilino)ethyl 4-nitrobenzoate?
The IUPAC name of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate (CID 21213702) is 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate?
The canonical SMILES for 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate is Cc1ccc(N(CCOC(=O)c2ccc([N+](=O)[O-])cc2)C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate?
The InChIKey is GCTSYSBMJNSCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6S/c1-16-6-10-18(11-7-16)25(22-20-4-2-3-5-21(20)33(30,31)24-22)14-15-32-23(27)17-8-12-19(13-9-17)26(28)29/h2-13H,14-15H2,1H3.
What are the key properties of 2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate?
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate has a molecular weight of 465.49 g/mol, XLogP of 3.72, 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)-4-methylanilino)ethyl 4-nitrobenzoate is sourced from PubChem (CID 21213702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).