tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate

C13H22N2O4S2 — CID 10382253

IUPACtert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
SMILESCC(=O)SCCNC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4S2/c1-9(16)21-6-5-14-11(17)10-7-20-8-15(10)12(18)19-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,17)/t10-/m0/s1
InChIKeyBQWGISJOCLQYIB-JTQLQIEISA-N
MW334.46 g/mol
LogP1.69
Rot. Bonds4

About tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate (PubChem CID 10382253) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
PubChem CID10382253
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Nametert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
SMILESCC(=O)SCCNC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4S2/c1-9(16)21-6-5-14-11(17)10-7-20-8-15(10)12(18)19-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,17)/t10-/m0/s1
InChIKeyBQWGISJOCLQYIB-JTQLQIEISA-N
XLogP1.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 95295365
tert-butyl (4R)-4-(2-pyridin-2-ylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 94821463
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 141018690
3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 85120063
3-O-tert-butyl 4-O-(2-ethoxyethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 56806168
3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 95631628
3-O-tert-butyl 4-O-[2-(2-methoxyethoxy)ethyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 95631649
tert-butyl (4S)-4-[(4-bromophenyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564439
tert-butyl (4S)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564479
tert-butyl (4R)-4-[(4-ethoxyphenyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564467
tert-butyl (4S)-4-(oxan-2-yloxycarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 56800960

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate (CID 10382253) is tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate is CC(=O)SCCNC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
The InChIKey is BQWGISJOCLQYIB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-9(16)21-6-5-14-11(17)10-7-20-8-15(10)12(18)19-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,17)/t10-/m0/s1.
What are the key properties of tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 10382253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).