butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate

C23H27NO3S — CID 42748893

IUPACbutyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CC)N1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H27NO3S/c1-3-5-15-27-23(26)20-16-28-21(4-2)24(20)22(25)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14,20-21H,3-5,15-16H2,1-2H3
InChIKeyAJYVTGRNMZLBNO-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.99
Rot. Bonds7

About butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate

butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42748893) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42748893
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Namebutyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CC)N1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H27NO3S/c1-3-5-15-27-23(26)20-16-28-21(4-2)24(20)22(25)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14,20-21H,3-5,15-16H2,1-2H3
InChIKeyAJYVTGRNMZLBNO-UHFFFAOYSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7417425
butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7328067
butyl (2S,4S)-3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylate
CID 7396132
butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate
CID 42729805
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42745503
butyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415565
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567
methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate
CID 42727813
butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42658113
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256

Frequently Asked Questions

What is the IUPAC name of butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate (CID 42748893) is butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(CC)N1C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is AJYVTGRNMZLBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-3-5-15-27-23(26)20-16-28-21(4-2)24(20)22(25)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14,20-21H,3-5,15-16H2,1-2H3.
What are the key properties of butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate?
butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42748893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).