(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate

C13H20N4O5S2 — CID 87320329

IUPAC(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-].O=C1N[C@H](C(=O)O)CS1
InChIInChI=1S/C9H15N3O2S.C4H5NO3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6;6-3(7)2-1-9-4(8)5-2/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15);2H,1H2,(H,5,8)(H,6,7)/t7-;2-/m00/s1
InChIKeyFYFVLBDDSLXLRP-JECGBWMKSA-N
MW376.46 g/mol
LogP-0.66
Rot. Bonds5

About (4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate

(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate (PubChem CID 87320329) has the molecular formula C13H20N4O5S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate
PubChem CID87320329
Molecular FormulaC13H20N4O5S2
Molecular Weight376.46 g/mol
Exact Mass376.09
IUPAC Name(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-].O=C1N[C@H](C(=O)O)CS1
InChIInChI=1S/C9H15N3O2S.C4H5NO3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6;6-3(7)2-1-9-4(8)5-2/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15);2H,1H2,(H,5,8)(H,6,7)/t7-;2-/m00/s1
InChIKeyFYFVLBDDSLXLRP-JECGBWMKSA-N
XLogP-0.66
TPSA138.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate?
The IUPAC name of (4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate (CID 87320329) is (4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate.
What is the SMILES notation for (4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate?
The canonical SMILES for (4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate is C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-].O=C1N[C@H](C(=O)O)CS1.
What is the InChIKey of (4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate?
The InChIKey is FYFVLBDDSLXLRP-JECGBWMKSA-N. The full InChI is InChI=1S/C9H15N3O2S.C4H5NO3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6;6-3(7)2-1-9-4(8)5-2/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15);2H,1H2,(H,5,8)(H,6,7)/t7-;2-/m00/s1.
What are the key properties of (4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate?
(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate has a molecular weight of 376.46 g/mol, XLogP of -0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 87320329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).