[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate

C15H9ClN4O5S — CID 7718509

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1cccc2nsnc12
InChIInChI=1S/C15H9ClN4O5S/c16-10-6-8(20(23)24)4-5-9(10)15(22)25-7-13(21)17-11-2-1-3-12-14(11)19-26-18-12/h1-6H,7H2,(H,17,21)
InChIKeyHREWTKJQYQRBHZ-UHFFFAOYSA-N
MW392.78 g/mol
LogP3.05
Rot. Bonds5

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 7718509) has the molecular formula C15H9ClN4O5S and a molecular weight of 392.78 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID7718509
Molecular FormulaC15H9ClN4O5S
Molecular Weight392.78 g/mol
Exact Mass392.00
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1cccc2nsnc12
InChIInChI=1S/C15H9ClN4O5S/c16-10-6-8(20(23)24)4-5-9(10)15(22)25-7-13(21)17-11-2-1-3-12-14(11)19-26-18-12/h1-6H,7H2,(H,17,21)
InChIKeyHREWTKJQYQRBHZ-UHFFFAOYSA-N
XLogP3.05
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 55321134
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 16512082
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468238
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 16539755
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2684946
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 7758270
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7696387
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512525

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 7718509) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is HREWTKJQYQRBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O5S/c16-10-6-8(20(23)24)4-5-9(10)15(22)25-7-13(21)17-11-2-1-3-12-14(11)19-26-18-12/h1-6H,7H2,(H,17,21).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 392.78 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 7718509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).