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

C21H21ClN2O5S — CID 42658103

IUPACbutyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21ClN2O5S/c1-2-3-11-29-21(26)18-13-30-20(15-5-4-6-16(22)12-15)23(18)19(25)14-7-9-17(10-8-14)24(27)28/h4-10,12,18,20H,2-3,11,13H2,1H3
InChIKeyHIOKKJUIVUZLCS-UHFFFAOYSA-N
MW448.93 g/mol
LogP4.85
Rot. Bonds7

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

butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42658103) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42658103
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC Namebutyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21ClN2O5S/c1-2-3-11-29-21(26)18-13-30-20(15-5-4-6-16(22)12-15)23(18)19(25)14-7-9-17(10-8-14)24(27)28/h4-10,12,18,20H,2-3,11,13H2,1H3
InChIKeyHIOKKJUIVUZLCS-UHFFFAOYSA-N
XLogP4.85
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42658113
ethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42728980
butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 42729576
butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate
CID 42729805
methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728012
propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
CID 3388333
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567
3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728488
butyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415565
methyl (2R,4S)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061757
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 butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate (CID 42658103) is butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is HIOKKJUIVUZLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5S/c1-2-3-11-29-21(26)18-13-30-20(15-5-4-6-16(22)12-15)23(18)19(25)14-7-9-17(10-8-14)24(27)28/h4-10,12,18,20H,2-3,11,13H2,1H3.
What are the key properties of butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate?
butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 448.93 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42658103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).