methyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate

C19H17N3O7S — CID 10741329

IUPACmethyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1C1SCC(=O)N1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O7S/c1-28-17(24)10-29-15-8-3-2-7-14(15)19-21(16(23)11-30-19)20-18(25)12-5-4-6-13(9-12)22(26)27/h2-9,19H,10-11H2,1H3,(H,20,25)
InChIKeyIDBQDRNDHGGKSW-UHFFFAOYSA-N
MW431.43 g/mol
LogP2.07
Rot. Bonds7

About methyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate

methyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate (PubChem CID 10741329) has the molecular formula C19H17N3O7S and a molecular weight of 431.43 g/mol. Its IUPAC name is methyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate
PubChem CID10741329
Molecular FormulaC19H17N3O7S
Molecular Weight431.43 g/mol
Exact Mass431.08
IUPAC Namemethyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1C1SCC(=O)N1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O7S/c1-28-17(24)10-29-15-8-3-2-7-14(15)19-21(16(23)11-30-19)20-18(25)12-5-4-6-13(9-12)22(26)27/h2-9,19H,10-11H2,1H3,(H,20,25)
InChIKeyIDBQDRNDHGGKSW-UHFFFAOYSA-N
XLogP2.07
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 52.07
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

N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3,5-dinitrobenzamide
CID 15272755
N-[3-[(2R)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide
CID 93126296
methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3728315
N'-[2-(2-fluorophenoxy)acetyl]-3-nitrobenzohydrazide
CID 7434007
3-nitro-N'-[2-(2-phenylphenoxy)acetyl]benzohydrazide
CID 5089126
N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide
CID 55865426
2-(4-chlorophenyl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 25023321
N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]benzo[e][1]benzofuran-1-carboxamide
CID 164617675
2-(2-fluorophenoxy)-1-(3-nitrophenyl)ethanone
CID 43232239
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189
N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
N-[4-[(2R)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide
CID 93127577

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate (CID 10741329) is methyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate is COC(=O)COc1ccccc1C1SCC(=O)N1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate?
The InChIKey is IDBQDRNDHGGKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7S/c1-28-17(24)10-29-15-8-3-2-7-14(15)19-21(16(23)11-30-19)20-18(25)12-5-4-6-13(9-12)22(26)27/h2-9,19H,10-11H2,1H3,(H,20,25).
What are the key properties of methyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate?
methyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate has a molecular weight of 431.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[(3-nitrobenzoyl)amino]-4-oxo-1,3-thiazolidin-2-yl]phenoxy]acetate is sourced from PubChem (CID 10741329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).