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

C11H8NO4S3- — CID 7656704

IUPAC(2S)-3-hydroxy-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate
SMILESO=C([O-])[C@H](CO)N1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C11H9NO4S3/c13-5-7(10(15)16)12-9(14)8(19-11(12)17)4-6-2-1-3-18-6/h1-4,7,13H,5H2,(H,15,16)/p-1/b8-4+/t7-/m0/s1
InChIKeyLQQFVIWZXPUQQQ-PUSOHNNWSA-M
MW314.39 g/mol
LogP0.06
Rot. Bonds4

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

(2S)-3-hydroxy-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate (PubChem CID 7656704) has the molecular formula C11H8NO4S3- and a molecular weight of 314.39 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate
PubChem CID7656704
Molecular FormulaC11H8NO4S3-
Molecular Weight314.39 g/mol
Exact Mass313.96
IUPAC Name(2S)-3-hydroxy-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate
SMILESO=C([O-])[C@H](CO)N1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C11H9NO4S3/c13-5-7(10(15)16)12-9(14)8(19-11(12)17)4-6-2-1-3-18-6/h1-4,7,13H,5H2,(H,15,16)/p-1/b8-4+/t7-/m0/s1
InChIKeyLQQFVIWZXPUQQQ-PUSOHNNWSA-M
XLogP0.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.06
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of (2S)-3-hydroxy-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate (CID 7656704) is (2S)-3-hydroxy-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for (2S)-3-hydroxy-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for (2S)-3-hydroxy-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate is O=C([O-])[C@H](CO)N1C(=O)/C(=C\c2cccs2)SC1=S.
What is the InChIKey of (2S)-3-hydroxy-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is LQQFVIWZXPUQQQ-PUSOHNNWSA-M. The full InChI is InChI=1S/C11H9NO4S3/c13-5-7(10(15)16)12-9(14)8(19-11(12)17)4-6-2-1-3-18-6/h1-4,7,13H,5H2,(H,15,16)/p-1/b8-4+/t7-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate?
(2S)-3-hydroxy-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 314.39 g/mol, XLogP of 0.06, 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)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 7656704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).