[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate

C15H15N3O6S — CID 23964601

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)OCC(=O)Nc2ncc([N+](=O)[O-])s2)c1
InChIInChI=1S/C15H15N3O6S/c1-9-3-4-10(2)11(5-9)23-8-14(20)24-7-12(19)17-15-16-6-13(25-15)18(21)22/h3-6H,7-8H2,1-2H3,(H,16,17,19)
InChIKeyXFDAMXVVEWZGEO-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.23
Rot. Bonds7

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

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate (PubChem CID 23964601) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
PubChem CID23964601
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)OCC(=O)Nc2ncc([N+](=O)[O-])s2)c1
InChIInChI=1S/C15H15N3O6S/c1-9-3-4-10(2)11(5-9)23-8-14(20)24-7-12(19)17-15-16-6-13(25-15)18(21)22/h3-6H,7-8H2,1-2H3,(H,16,17,19)
InChIKeyXFDAMXVVEWZGEO-UHFFFAOYSA-N
XLogP2.23
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.23
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
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880
2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3619772
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918872
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25036705
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35590043
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626827
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 23824251
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8917922
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 23847407
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 23799741
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918544

Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate (CID 23964601) is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate is Cc1ccc(C)c(OCC(=O)OCC(=O)Nc2ncc([N+](=O)[O-])s2)c1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The InChIKey is XFDAMXVVEWZGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6S/c1-9-3-4-10(2)11(5-9)23-8-14(20)24-7-12(19)17-15-16-6-13(25-15)18(21)22/h3-6H,7-8H2,1-2H3,(H,16,17,19).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate has a molecular weight of 365.37 g/mol, XLogP of 2.23, 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] 2-(2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 23964601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).