(2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate

C17H18NO4S3- — CID 9153620

IUPAC(2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
SMILESCCOc1ccccc1/C=C1/SC(=S)N([C@@H](CCSC)C(=O)[O-])C1=O
InChIInChI=1S/C17H19NO4S3/c1-3-22-13-7-5-4-6-11(13)10-14-15(19)18(17(23)25-14)12(16(20)21)8-9-24-2/h4-7,10,12H,3,8-9H2,1-2H3,(H,20,21)/p-1/b14-10+/t12-/m0/s1
InChIKeyVZSGNYLTXFJLFX-LQELWAHVSA-M
MW396.54 g/mol
LogP2.16
Rot. Bonds8

About (2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate

(2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate (PubChem CID 9153620) has the molecular formula C17H18NO4S3- and a molecular weight of 396.54 g/mol. Its IUPAC name is (2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
PubChem CID9153620
Molecular FormulaC17H18NO4S3-
Molecular Weight396.54 g/mol
Exact Mass396.04
IUPAC Name(2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
SMILESCCOc1ccccc1/C=C1/SC(=S)N([C@@H](CCSC)C(=O)[O-])C1=O
InChIInChI=1S/C17H19NO4S3/c1-3-22-13-7-5-4-6-11(13)10-14-15(19)18(17(23)25-14)12(16(20)21)8-9-24-2/h4-7,10,12H,3,8-9H2,1-2H3,(H,20,21)/p-1/b14-10+/t12-/m0/s1
InChIKeyVZSGNYLTXFJLFX-LQELWAHVSA-M
XLogP2.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.16
H-Bond Donors ≤ 50
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)-2-[(5E)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9153394
(2R)-2-[(5Z)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9337631
(2R)-4-methylsulfanyl-2-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 9153742
(2R)-4-methylsulfanyl-2-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9337585
(2S)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9337608
2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 6245818
(2S)-2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9153561
(2S)-4-methylsulfanyl-2-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9153538
2-[(5Z)-5-[(8-ethoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 50739937
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337660
(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 9337551
(2S)-2-[(5E)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 40634815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate (CID 9153620) is (2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate is CCOc1ccccc1/C=C1/SC(=S)N([C@@H](CCSC)C(=O)[O-])C1=O.
What is the InChIKey of (2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate?
The InChIKey is VZSGNYLTXFJLFX-LQELWAHVSA-M. The full InChI is InChI=1S/C17H19NO4S3/c1-3-22-13-7-5-4-6-11(13)10-14-15(19)18(17(23)25-14)12(16(20)21)8-9-24-2/h4-7,10,12H,3,8-9H2,1-2H3,(H,20,21)/p-1/b14-10+/t12-/m0/s1.
What are the key properties of (2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate?
(2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate has a molecular weight of 396.54 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate is sourced from PubChem (CID 9153620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).