4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid

C16H20N2O4S — CID 119172932

IUPAC4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CSCN1C(=O)c1ccccc1
InChIInChI=1S/C16H20N2O4S/c1-17(9-5-8-14(19)20)16(22)13-10-23-11-18(13)15(21)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,19,20)
InChIKeyOBYUBRGERRPWKK-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.52
Rot. Bonds6

About 4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid

4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid (PubChem CID 119172932) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid
PubChem CID119172932
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CSCN1C(=O)c1ccccc1
InChIInChI=1S/C16H20N2O4S/c1-17(9-5-8-14(19)20)16(22)13-10-23-11-18(13)15(21)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,19,20)
InChIKeyOBYUBRGERRPWKK-UHFFFAOYSA-N
XLogP1.52
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(1H-indole-3-carbonyl)-1,3-thiazolidine-4-carbonyl]-methylamino]butanoic acid
CID 119173088
2-[[3-(4-chlorobenzoyl)-1,3-thiazolidine-4-carbonyl]-methylamino]acetic acid
CID 119172118
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
3-benzoyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 55509742
4-[(1-benzoylpiperidine-4-carbonyl)-methylamino]butanoic acid
CID 119173154
3-benzoyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3-thiazolidine-4-carboxamide
CID 55511939
(4R)-3-benzoyl-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-1,3-thiazolidine-4-carboxamide
CID 55939610
3-[3-(dimethylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43329177
(4R)-3-benzoyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3-thiazolidine-4-carboxamide
CID 55941886
3-benzoyl-N-(4-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 3548133
3-benzoyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 4543944
(4R)-3-benzoyl-N-[4-(dimethylamino)-2-methylphenyl]-1,3-thiazolidine-4-carboxamide
CID 55940652

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid (CID 119172932) is 4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)C1CSCN1C(=O)c1ccccc1.
What is the InChIKey of 4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid?
The InChIKey is OBYUBRGERRPWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-17(9-5-8-14(19)20)16(22)13-10-23-11-18(13)15(21)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,19,20).
What are the key properties of 4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid?
4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid has a molecular weight of 336.41 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzoyl-1,3-thiazolidine-4-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 119172932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).