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

C19H21NO4S2 — CID 7655575

IUPAC(2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESC=CCOc1ccc(/C=C2\SC(=S)N([C@@H](CCCC)C(=O)O)C2=O)cc1
InChIInChI=1S/C19H21NO4S2/c1-3-5-6-15(18(22)23)20-17(21)16(26-19(20)25)12-13-7-9-14(10-8-13)24-11-4-2/h4,7-10,12,15H,2-3,5-6,11H2,1H3,(H,22,23)/b16-12-/t15-/m0/s1
InChIKeyAKCMIKIAPLFUMW-JORMNFRLSA-N
MW391.51 g/mol
LogP4.10
Rot. Bonds9

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

(2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 7655575) has the molecular formula C19H21NO4S2 and a molecular weight of 391.51 g/mol. Its IUPAC name is (2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID7655575
Molecular FormulaC19H21NO4S2
Molecular Weight391.51 g/mol
Exact Mass391.09
IUPAC Name(2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESC=CCOc1ccc(/C=C2\SC(=S)N([C@@H](CCCC)C(=O)O)C2=O)cc1
InChIInChI=1S/C19H21NO4S2/c1-3-5-6-15(18(22)23)20-17(21)16(26-19(20)25)12-13-7-9-14(10-8-13)24-11-4-2/h4,7-10,12,15H,2-3,5-6,11H2,1H3,(H,22,23)/b16-12-/t15-/m0/s1
InChIKeyAKCMIKIAPLFUMW-JORMNFRLSA-N
XLogP4.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-2-[(5E)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 2044111
4-methyl-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 18841443
(2R)-3-hydroxy-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7656456
2-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 4044219
2-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6528219
(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 98171536
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337660
(2S)-2-[(5Z)-5-[[4-(3-chlorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 177371121
2-[5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4763189
(2R)-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 98171605
2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 4515057
(2S)-2-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7655337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of (2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 7655575) is (2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.
What is the SMILES notation for (2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for (2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](CCCC)C(=O)O)C2=O)cc1.
What is the InChIKey of (2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is AKCMIKIAPLFUMW-JORMNFRLSA-N. The full InChI is InChI=1S/C19H21NO4S2/c1-3-5-6-15(18(22)23)20-17(21)16(26-19(20)25)12-13-7-9-14(10-8-13)24-11-4-2/h4,7-10,12,15H,2-3,5-6,11H2,1H3,(H,22,23)/b16-12-/t15-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
(2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 391.51 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 7655575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).