[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C19H17N5O6S — CID 55321134

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1cccc2nsnc12
InChIInChI=1S/C19H17N5O6S/c25-17(20-14-2-1-3-15-18(14)22-31-21-15)11-30-19(26)13-10-12(24(27)28)4-5-16(13)23-6-8-29-9-7-23/h1-5,10H,6-9,11H2,(H,20,25)
InChIKeyZUSDJIVNQPXMJV-UHFFFAOYSA-N
MW443.44 g/mol
LogP2.23
Rot. Bonds6

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 55321134) has the molecular formula C19H17N5O6S and a molecular weight of 443.44 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID55321134
Molecular FormulaC19H17N5O6S
Molecular Weight443.44 g/mol
Exact Mass443.09
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1cccc2nsnc12
InChIInChI=1S/C19H17N5O6S/c25-17(20-14-2-1-3-15-18(14)22-31-21-15)11-30-19(26)13-10-12(24(27)28)4-5-16(13)23-6-8-29-9-7-23/h1-5,10H,6-9,11H2,(H,20,25)
InChIKeyZUSDJIVNQPXMJV-UHFFFAOYSA-N
XLogP2.23
TPSA136.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-iodoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542090
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 7718509
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204
[2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542140
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181213
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 18075404
[2-oxo-2-(2-phenylethylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542151
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 3596955

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 55321134) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is ZUSDJIVNQPXMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O6S/c25-17(20-14-2-1-3-15-18(14)22-31-21-15)11-30-19(26)13-10-12(24(27)28)4-5-16(13)23-6-8-29-9-7-23/h1-5,10H,6-9,11H2,(H,20,25).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 443.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 55321134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).