2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C28H25NO5S2 — CID 6479782

IUPAC2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESC[C@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H25NO5S2/c1-19(22-10-6-3-7-11-22)17-33-23-13-12-21(14-24(23)34-18-20-8-4-2-5-9-20)15-25-27(32)29(16-26(30)31)28(35)36-25/h2-15,19H,16-18H2,1H3,(H,30,31)/b25-15-/t19-/m1/s1
InChIKeyMFCHSBDIWCBMFE-MGKUZBKYSA-N
MW519.64 g/mol
LogP5.73
Rot. Bonds10

About 2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6479782) has the molecular formula C28H25NO5S2 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6479782
Molecular FormulaC28H25NO5S2
Molecular Weight519.64 g/mol
Exact Mass519.12
IUPAC Name2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESC[C@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H25NO5S2/c1-19(22-10-6-3-7-11-22)17-33-23-13-12-21(14-24(23)34-18-20-8-4-2-5-9-20)15-25-27(32)29(16-26(30)31)28(35)36-25/h2-15,19H,16-18H2,1H3,(H,30,31)/b25-15-/t19-/m1/s1
InChIKeyMFCHSBDIWCBMFE-MGKUZBKYSA-N
XLogP5.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(5Z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 23655241
2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 5942664
2-(5-{[3-Methoxy-4-(phenylmethoxy)phenyl]methylene}-4-oxo-2-thioxo-1,3-thiazol idin-3-yl)acetic acid
CID 1201317
{(5E)-5-[3-(benzyloxy)benzylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
CID 1201320
[5-(3-Benzyloxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetic acid
CID 1201321
2-(5-(4-(Benzyloxy)benzylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid
CID 1383990
[5-(3-Benzyloxy-4-phenethyloxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetic acid
CID 6479723
{5-[3-Benzyloxy-4-(4-chloro-benzyloxy)-benzylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 6479727
{5-[3-Benzyloxy-4-(3-trifluoromethyl-benzyloxy)-benzylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 6479731
{5-[3-Benzyloxy-4-(4-methyl-benzyloxy)-benzylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 6479741
2-[(5Z)-5-[[3-benzyloxy-4-[2-(4-fluorophenyl)ethoxy]phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid
CID 6479770
(5-{3-Benzyloxy-4-[2-(4-chloro-phenyl)-ethoxy]-benzylidene}-4-oxo-2-thioxo-thiazolidin-3-yl)-acetic acid
CID 6479771

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6479782) is 2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is C[C@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is MFCHSBDIWCBMFE-MGKUZBKYSA-N. The full InChI is InChI=1S/C28H25NO5S2/c1-19(22-10-6-3-7-11-22)17-33-23-13-12-21(14-24(23)34-18-20-8-4-2-5-9-20)15-25-27(32)29(16-26(30)31)28(35)36-25/h2-15,19H,16-18H2,1H3,(H,30,31)/b25-15-/t19-/m1/s1.
What are the key properties of 2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 519.64 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6479782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).