(2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C12H11N2O4S2- — CID 7656637

IUPAC(2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCn1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)[O-])C2=O)c1
InChIInChI=1S/C12H12N2O4S2/c1-13-3-2-7(5-13)4-9-10(16)14(12(19)20-9)8(6-15)11(17)18/h2-5,8,15H,6H2,1H3,(H,17,18)/p-1/b9-4+/t8-/m0/s1
InChIKeyFLHKRSAOGAXLKE-DHFUWRPHSA-M
MW311.36 g/mol
LogP-0.66
Rot. Bonds4

About (2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

(2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 7656637) has the molecular formula C12H11N2O4S2- and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID7656637
Molecular FormulaC12H11N2O4S2-
Molecular Weight311.36 g/mol
Exact Mass311.02
IUPAC Name(2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCn1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)[O-])C2=O)c1
InChIInChI=1S/C12H12N2O4S2/c1-13-3-2-7(5-13)4-9-10(16)14(12(19)20-9)8(6-15)11(17)18/h2-5,8,15H,6H2,1H3,(H,17,18)/p-1/b9-4+/t8-/m0/s1
InChIKeyFLHKRSAOGAXLKE-DHFUWRPHSA-M
XLogP-0.66
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7656641
2-[5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4762224
(2S)-4-amino-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 7656667
(2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656325
(2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7656494
(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656477
4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 7656580
(2S)-2-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 2033326
(2S)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 7092115
(2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
CID 7655470
(2S)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655457
(2S)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655603

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of (2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 7656637) is (2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for (2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for (2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is Cn1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)[O-])C2=O)c1.
What is the InChIKey of (2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is FLHKRSAOGAXLKE-DHFUWRPHSA-M. The full InChI is InChI=1S/C12H12N2O4S2/c1-13-3-2-7(5-13)4-9-10(16)14(12(19)20-9)8(6-15)11(17)18/h2-5,8,15H,6H2,1H3,(H,17,18)/p-1/b9-4+/t8-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
(2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 311.36 g/mol, XLogP of -0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 7656637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).