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

C27H23NO5S2 — CID 6479723

IUPAC2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIInChI=1S/C27H23NO5S2/c29-25(30)17-28-26(31)24(35-27(28)34)16-21-11-12-22(32-14-13-19-7-3-1-4-8-19)23(15-21)33-18-20-9-5-2-6-10-20/h1-12,15-16H,13-14,17-18H2,(H,29,30)/b24-16-
InChIKeyMQCZHTDGFLSFOD-JLPGSUDCSA-N
MW505.62 g/mol
LogP5.17
Rot. Bonds10

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

2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6479723) has the molecular formula C27H23NO5S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6479723
Molecular FormulaC27H23NO5S2
Molecular Weight505.62 g/mol
Exact Mass505.10
IUPAC Name2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIInChI=1S/C27H23NO5S2/c29-25(30)17-28-26(31)24(35-27(28)34)16-21-11-12-22(32-14-13-19-7-3-1-4-8-19)23(15-21)33-18-20-9-5-2-6-10-20/h1-12,15-16H,13-14,17-18H2,(H,29,30)/b24-16-
InChIKeyMQCZHTDGFLSFOD-JLPGSUDCSA-N
XLogP5.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.17
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-(2,4-Dioxo-5-(4-phenoxybenzylidene)thiazolidin-3-yl)acetic acid
CID 53316850
2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 5942664
2-(2,4-Dioxo-5-(3-phenoxybenzylidene)thiazolidin-3-yl)acetic acid
CID 11405564
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6479723) is 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)c(OCc3ccccc3)c2)SC1=S.
What is the InChIKey of 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is MQCZHTDGFLSFOD-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H23NO5S2/c29-25(30)17-28-26(31)24(35-27(28)34)16-21-11-12-22(32-14-13-19-7-3-1-4-8-19)23(15-21)33-18-20-9-5-2-6-10-20/h1-12,15-16H,13-14,17-18H2,(H,29,30)/b24-16-.
What are the key properties of 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 505.62 g/mol, XLogP of 5.17, 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-[[4-(2-phenylethoxy)-3-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6479723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).