(2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C16H15NO5S2 — CID 7656456

IUPAC(2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESC=CCOc1ccc(/C=C2\SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1
InChIInChI=1S/C16H15NO5S2/c1-2-7-22-11-5-3-10(4-6-11)8-13-14(19)17(16(23)24-13)12(9-18)15(20)21/h2-6,8,12,18H,1,7,9H2,(H,20,21)/b13-8-/t12-/m1/s1
InChIKeyDZIAONWTPCFRAC-YFBAIUBQSA-N
MW365.43 g/mol
LogP1.90
Rot. Bonds7

About (2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

(2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 7656456) has the molecular formula C16H15NO5S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID7656456
Molecular FormulaC16H15NO5S2
Molecular Weight365.43 g/mol
Exact Mass365.04
IUPAC Name(2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESC=CCOc1ccc(/C=C2\SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1
InChIInChI=1S/C16H15NO5S2/c1-2-7-22-11-5-3-10(4-6-11)8-13-14(19)17(16(23)24-13)12(9-18)15(20)21/h2-6,8,12,18H,1,7,9H2,(H,20,21)/b13-8-/t12-/m1/s1
InChIKeyDZIAONWTPCFRAC-YFBAIUBQSA-N
XLogP1.90
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 18841443
(2S)-2-[(5E)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 2044111
(2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7655575
(2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656325
3-hydroxy-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6206433
(2R)-3-hydroxy-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7656641
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337660
(2R)-2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid
CID 7656407
4-methyl-2-[5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4514594
2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 4044219
(2S,3S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656314
(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 (2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 7656456) is (2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is C=CCOc1ccc(/C=C2\SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1.
What is the InChIKey of (2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is DZIAONWTPCFRAC-YFBAIUBQSA-N. The full InChI is InChI=1S/C16H15NO5S2/c1-2-7-22-11-5-3-10(4-6-11)8-13-14(19)17(16(23)24-13)12(9-18)15(20)21/h2-6,8,12,18H,1,7,9H2,(H,20,21)/b13-8-/t12-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
(2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 365.43 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 7656456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).