ethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate

C19H16Cl2N2O5S — CID 42728980

IUPACethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H16Cl2N2O5S/c1-2-28-19(25)16-10-29-18(11-4-3-5-12(20)8-11)22(16)17(24)14-7-6-13(23(26)27)9-15(14)21/h3-9,16,18H,2,10H2,1H3
InChIKeyWOCDDCHLIYKCEX-UHFFFAOYSA-N
MW455.32 g/mol
LogP4.72
Rot. Bonds5

About ethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate

ethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42728980) has the molecular formula C19H16Cl2N2O5S and a molecular weight of 455.32 g/mol. Its IUPAC name is ethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42728980
Molecular FormulaC19H16Cl2N2O5S
Molecular Weight455.32 g/mol
Exact Mass454.02
IUPAC Nameethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H16Cl2N2O5S/c1-2-28-19(25)16-10-29-18(11-4-3-5-12(20)8-11)22(16)17(24)14-7-6-13(23(26)27)9-15(14)21/h3-9,16,18H,2,10H2,1H3
InChIKeyWOCDDCHLIYKCEX-UHFFFAOYSA-N
XLogP4.72
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 54.72
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-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
CID 42658063
butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42658103
methyl (2R,4R)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061758
methyl (2R,4S)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061757
propyl 3-(2,4-dichlorobenzoyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42728427
methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728012
butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 42729576
butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42658113
propan-2-yl 2-(3-chlorophenyl)-3-(2,4-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 4652700
ethyl 2-(2-chlorophenyl)-3-(2-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728809
propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
CID 3388333
ethyl 2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42727802

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate (CID 42728980) is ethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate is CCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is WOCDDCHLIYKCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O5S/c1-2-28-19(25)16-10-29-18(11-4-3-5-12(20)8-11)22(16)17(24)14-7-6-13(23(26)27)9-15(14)21/h3-9,16,18H,2,10H2,1H3.
What are the key properties of ethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate?
ethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 455.32 g/mol, XLogP of 4.72, 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-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42728980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).