ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate

C11H9N3O5S — CID 139222058

IUPACethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C11H9N3O5S/c1-2-19-10(16)9(15)13-11-12-7-5-6(14(17)18)3-4-8(7)20-11/h3-5H,2H2,1H3,(H,12,13,15)
InChIKeyFRRUBTCDCKRXQO-UHFFFAOYSA-N
MW295.28 g/mol
LogP1.71
Rot. Bonds3

About ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate

ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate (PubChem CID 139222058) has the molecular formula C11H9N3O5S and a molecular weight of 295.28 g/mol. Its IUPAC name is ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate
PubChem CID139222058
Molecular FormulaC11H9N3O5S
Molecular Weight295.28 g/mol
Exact Mass295.03
IUPAC Nameethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C11H9N3O5S/c1-2-19-10(16)9(15)13-11-12-7-5-6(14(17)18)3-4-8(7)20-11/h3-5H,2H2,1H3,(H,12,13,15)
InChIKeyFRRUBTCDCKRXQO-UHFFFAOYSA-N
XLogP1.71
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
CID 46192850
2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850583
N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16850487
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
3-ethylsulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850549
N-(5-nitro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16850445
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
2-naphthalen-1-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850510
N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 16850485

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate (CID 139222058) is ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1nc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate?
The InChIKey is FRRUBTCDCKRXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5S/c1-2-19-10(16)9(15)13-11-12-7-5-6(14(17)18)3-4-8(7)20-11/h3-5H,2H2,1H3,(H,12,13,15).
What are the key properties of ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate?
ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate has a molecular weight of 295.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate is sourced from PubChem (CID 139222058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).