ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate

C20H22N2O5S — CID 10222761

IUPACethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)N1
InChIInChI=1S/C20H22N2O5S/c1-2-26-20(23)18-13-28-19(21-18)11-14-5-9-17(10-6-14)27-12-15-3-7-16(8-4-15)22(24)25/h3-10,18-19,21H,2,11-13H2,1H3
InChIKeyZVYIJXLMBWCGHP-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.31
Rot. Bonds8

About ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate

ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 10222761) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate
PubChem CID10222761
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Nameethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)N1
InChIInChI=1S/C20H22N2O5S/c1-2-26-20(23)18-13-28-19(21-18)11-14-5-9-17(10-6-14)27-12-15-3-7-16(8-4-15)22(24)25/h3-10,18-19,21H,2,11-13H2,1H3
InChIKeyZVYIJXLMBWCGHP-UHFFFAOYSA-N
XLogP3.31
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl (2R,4R)-2-(4-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000704
ethyl 2-[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]-1,3-thiazolidine-4-carboxylate
CID 142660019
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
ethyl (2S,4S)-2-(3-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000641
5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59994027
6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate
CID 101254258
ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000702
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate (CID 10222761) is ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate is CCOC(=O)C1CSC(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)N1.
What is the InChIKey of ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is ZVYIJXLMBWCGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-2-26-20(23)18-13-28-19(21-18)11-14-5-9-17(10-6-14)27-12-15-3-7-16(8-4-15)22(24)25/h3-10,18-19,21H,2,11-13H2,1H3.
What are the key properties of ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate?
ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 10222761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).