methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate

C17H17N3O8S — CID 55490384

IUPACmethyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate
SMILESCCOC(=O)Cc1csc(NC(=O)COc2ccc(C(=O)OC)cc2[N+](=O)[O-])n1
InChIInChI=1S/C17H17N3O8S/c1-3-27-15(22)7-11-9-29-17(18-11)19-14(21)8-28-13-5-4-10(16(23)26-2)6-12(13)20(24)25/h4-6,9H,3,7-8H2,1-2H3,(H,18,19,21)
InChIKeyGWYUGIDVUTVEJH-UHFFFAOYSA-N
MW423.40 g/mol
LogP1.96
Rot. Bonds9

About methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate

methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate (PubChem CID 55490384) has the molecular formula C17H17N3O8S and a molecular weight of 423.40 g/mol. Its IUPAC name is methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate
PubChem CID55490384
Molecular FormulaC17H17N3O8S
Molecular Weight423.40 g/mol
Exact Mass423.07
IUPAC Namemethyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate
SMILESCCOC(=O)Cc1csc(NC(=O)COc2ccc(C(=O)OC)cc2[N+](=O)[O-])n1
InChIInChI=1S/C17H17N3O8S/c1-3-27-15(22)7-11-9-29-17(18-11)19-14(21)8-28-13-5-4-10(16(23)26-2)6-12(13)20(24)25/h4-6,9H,3,7-8H2,1-2H3,(H,18,19,21)
InChIKeyGWYUGIDVUTVEJH-UHFFFAOYSA-N
XLogP1.96
TPSA146.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate with MolForge

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Related Compounds

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 39752417
ethyl 2-[2-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 28913234
ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2204235
ethyl 2-[2-[[2-(2-propoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18129539
methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122444
methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753653
ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 3368386
ethyl 2-[2-[[2-(3-ethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2062144
ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 17481677
ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 16962082
methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
CID 30122780
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507572

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate (CID 55490384) is methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate is CCOC(=O)Cc1csc(NC(=O)COc2ccc(C(=O)OC)cc2[N+](=O)[O-])n1.
What is the InChIKey of methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate?
The InChIKey is GWYUGIDVUTVEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O8S/c1-3-27-15(22)7-11-9-29-17(18-11)19-14(21)8-28-13-5-4-10(16(23)26-2)6-12(13)20(24)25/h4-6,9H,3,7-8H2,1-2H3,(H,18,19,21).
What are the key properties of methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate?
methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate has a molecular weight of 423.40 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate is sourced from PubChem (CID 55490384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).