butyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate

C16H21NO3S2 — CID 42744501

IUPACbutyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSCN1C(=O)CSc1ccccc1
InChIInChI=1S/C16H21NO3S2/c1-2-3-9-20-16(19)14-10-21-12-17(14)15(18)11-22-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3
InChIKeyIDNQYQQFRJJOAB-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.02
Rot. Bonds7

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

butyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42744501) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is butyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42744501
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Namebutyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSCN1C(=O)CSc1ccccc1
InChIInChI=1S/C16H21NO3S2/c1-2-3-9-20-16(19)14-10-21-12-17(14)15(18)11-22-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3
InChIKeyIDNQYQQFRJJOAB-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylate
CID 42744512
3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359228
(4R)-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143162
3-[3-(4-methylphenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172225
hexadecyl 2-phenylsulfanylacetate
CID 531636
N-(2-amino-2-phenylethyl)-3-pentanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119529034
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
3-phenylpropyl 3-(cyclohexylcarbamoyl)-1,3-thiazolidine-4-carboxylate
CID 154759691
(4R)-3-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144837
3-[2-(2-chlorophenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359264
3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359333
methyl 3-(2-aminoacetyl)-1,3-thiazolidine-4-carboxylate
CID 20624262

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate (CID 42744501) is butyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSCN1C(=O)CSc1ccccc1.
What is the InChIKey of butyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is IDNQYQQFRJJOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-2-3-9-20-16(19)14-10-21-12-17(14)15(18)11-22-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3.
What are the key properties of butyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate?
butyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-phenylsulfanylacetyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42744501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).