ethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate

C20H16ClF3N2O5S — CID 42658063

IUPACethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(c2ccc(C(F)(F)F)cc2)N1C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H16ClF3N2O5S/c1-2-31-19(28)16-10-32-18(11-3-5-12(6-4-11)20(22,23)24)25(16)17(27)14-8-7-13(26(29)30)9-15(14)21/h3-9,16,18H,2,10H2,1H3
InChIKeyOELAJCHGEYHRNP-UHFFFAOYSA-N
MW488.87 g/mol
LogP5.09
Rot. Bonds5

About ethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate

ethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 42658063) has the molecular formula C20H16ClF3N2O5S and a molecular weight of 488.87 g/mol. Its IUPAC name is ethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
PubChem CID42658063
Molecular FormulaC20H16ClF3N2O5S
Molecular Weight488.87 g/mol
Exact Mass488.04
IUPAC Nameethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(c2ccc(C(F)(F)F)cc2)N1C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H16ClF3N2O5S/c1-2-31-19(28)16-10-32-18(11-3-5-12(6-4-11)20(22,23)24)25(16)17(27)14-8-7-13(26(29)30)9-15(14)21/h3-9,16,18H,2,10H2,1H3
InChIKeyOELAJCHGEYHRNP-UHFFFAOYSA-N
XLogP5.09
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.87
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42728980
ethyl 2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42727802
(2-chloro-4-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 24515367
butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42658103
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
methyl 2-(4-fluorophenyl)-3-[3-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42727904
ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
CID 28698001
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
ethyl 2-(2-chloro-4-nitrophenoxy)-2,2-difluoroacetate
CID 66453060
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
3-(4-methylbenzoyl)-N-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 42743968
methyl (2R,4R)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061758

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate (CID 42658063) is ethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate is CCOC(=O)C1CSC(c2ccc(C(F)(F)F)cc2)N1C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is OELAJCHGEYHRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O5S/c1-2-31-19(28)16-10-32-18(11-3-5-12(6-4-11)20(22,23)24)25(16)17(27)14-8-7-13(26(29)30)9-15(14)21/h3-9,16,18H,2,10H2,1H3.
What are the key properties of ethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate?
ethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 488.87 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-4-nitrobenzoyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42658063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).