[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate

C14H13N3O6S — CID 23883710

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C14H13N3O6S/c1-2-22-10-5-3-9(4-6-10)13(19)23-8-11(18)16-14-15-7-12(24-14)17(20)21/h3-7H,2,8H2,1H3,(H,15,16,18)
InChIKeyJAYPOROOBCSFBA-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.25
Rot. Bonds7

About [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate (PubChem CID 23883710) has the molecular formula C14H13N3O6S and a molecular weight of 351.34 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
PubChem CID23883710
Molecular FormulaC14H13N3O6S
Molecular Weight351.34 g/mol
Exact Mass351.05
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C14H13N3O6S/c1-2-22-10-5-3-9(4-6-10)13(19)23-8-11(18)16-14-15-7-12(24-14)17(20)21/h3-7H,2,8H2,1H3,(H,15,16,18)
InChIKeyJAYPOROOBCSFBA-UHFFFAOYSA-N
XLogP2.25
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.25
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-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23996192
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 23847407
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 23738805
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880
N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide
CID 127050758
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25036705
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 23852805
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23769984
4-methoxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3113439
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880779
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23883666

Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate (CID 23883710) is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)Nc2ncc([N+](=O)[O-])s2)cc1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate?
The InChIKey is JAYPOROOBCSFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6S/c1-2-22-10-5-3-9(4-6-10)13(19)23-8-11(18)16-14-15-7-12(24-14)17(20)21/h3-7H,2,8H2,1H3,(H,15,16,18).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate?
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate has a molecular weight of 351.34 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate is sourced from PubChem (CID 23883710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).