2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C26H20ClNO5S2 — CID 6479746

IUPAC2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3cccc(Cl)c3)c2)SC1=S
InChIInChI=1S/C26H20ClNO5S2/c27-20-8-4-7-19(11-20)16-33-22-12-18(9-10-21(22)32-15-17-5-2-1-3-6-17)13-23-25(31)28(14-24(29)30)26(34)35-23/h1-13H,14-16H2,(H,29,30)/b23-13-
InChIKeyOERIYZBIQSWNCR-QRVIBDJDSA-N
MW526.04 g/mol
LogP5.78
Rot. Bonds9

About 2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6479746) has the molecular formula C26H20ClNO5S2 and a molecular weight of 526.04 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6479746
Molecular FormulaC26H20ClNO5S2
Molecular Weight526.04 g/mol
Exact Mass525.05
IUPAC Name2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3cccc(Cl)c3)c2)SC1=S
InChIInChI=1S/C26H20ClNO5S2/c27-20-8-4-7-19(11-20)16-33-22-12-18(9-10-21(22)32-15-17-5-2-1-3-6-17)13-23-25(31)28(14-24(29)30)26(34)35-23/h1-13H,14-16H2,(H,29,30)/b23-13-
InChIKeyOERIYZBIQSWNCR-QRVIBDJDSA-N
XLogP5.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 55.78
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

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
[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
2-Thioxo-4-oxo-5-[3-[(alpha-methylbenzyl)oxy]-4-(phenethyloxy)benzylidene]thiazolidine-3-acetic acid
CID 6479776
{5-[3-(2-Hydroxy-1-phenyl-ethoxy)-4-phenethyloxy-benzylidene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 6479779
2-[(5Z)-5-[[3-benzyloxy-4-[(2S)-2-phenylpropoxy]phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid
CID 6479782

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6479746) is 2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3cccc(Cl)c3)c2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is OERIYZBIQSWNCR-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H20ClNO5S2/c27-20-8-4-7-19(11-20)16-33-22-12-18(9-10-21(22)32-15-17-5-2-1-3-6-17)13-23-25(31)28(14-24(29)30)26(34)35-23/h1-13H,14-16H2,(H,29,30)/b23-13-.
What are the key properties of 2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 526.04 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[3-[(3-chlorophenyl)methoxy]-4-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6479746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).