butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate

C21H28ClNO3S — CID 42729805

IUPACbutyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(C2CCCCC2)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClNO3S/c1-2-3-13-26-21(25)18-14-27-20(16-7-5-4-6-8-16)23(18)19(24)15-9-11-17(22)12-10-15/h9-12,16,18,20H,2-8,13-14H2,1H3
InChIKeyHIMBTKCZOYDTJV-UHFFFAOYSA-N
MW409.98 g/mol
LogP5.15
Rot. Bonds6

About butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate

butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate (PubChem CID 42729805) has the molecular formula C21H28ClNO3S and a molecular weight of 409.98 g/mol. Its IUPAC name is butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate
PubChem CID42729805
Molecular FormulaC21H28ClNO3S
Molecular Weight409.98 g/mol
Exact Mass409.15
IUPAC Namebutyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(C2CCCCC2)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClNO3S/c1-2-3-13-26-21(25)18-14-27-20(16-7-5-4-6-8-16)23(18)19(24)15-9-11-17(22)12-10-15/h9-12,16,18,20H,2-8,13-14H2,1H3
InChIKeyHIMBTKCZOYDTJV-UHFFFAOYSA-N
XLogP5.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.98
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-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-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
butyl 2-cyclohexyl-3-(2-methoxyacetyl)-1,3-thiazolidine-4-carboxylate
CID 42658122
3-(4-chlorobenzoyl)-2-cyclohexyl-N-(3-methoxypropyl)-1,3-thiazolidine-4-carboxamide
CID 42744147
3-(4-chlorobenzoyl)-2-cyclohexyl-N-cyclopropyl-1,3-thiazolidine-4-carboxamide
CID 42744142
butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42658113
butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42658103
butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7417425
butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42748893
propyl (2S,4S)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249234
propyl (2R,4S)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249232
propyl (2R,4R)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249231
(2S,4S)-3-benzoyl-2-cyclohexyl-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7355982

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate (CID 42729805) is butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(C2CCCCC2)N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is HIMBTKCZOYDTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO3S/c1-2-3-13-26-21(25)18-14-27-20(16-7-5-4-6-8-16)23(18)19(24)15-9-11-17(22)12-10-15/h9-12,16,18,20H,2-8,13-14H2,1H3.
What are the key properties of butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate?
butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 409.98 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42729805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).