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

C28H25NO6S2 — CID 6479779

IUPAC2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)c(OC(CO)c3ccccc3)c2)SC1=S
InChIInChI=1S/C28H25NO6S2/c30-18-24(21-9-5-2-6-10-21)35-23-15-20(16-25-27(33)29(17-26(31)32)28(36)37-25)11-12-22(23)34-14-13-19-7-3-1-4-8-19/h1-12,15-16,24,30H,13-14,17-18H2,(H,31,32)/b25-16-
InChIKeyLIXVFUFBYFQXDV-XYGWBWBKSA-N
MW535.64 g/mol
LogP4.71
Rot. Bonds11

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

2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6479779) has the molecular formula C28H25NO6S2 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6479779
Molecular FormulaC28H25NO6S2
Molecular Weight535.64 g/mol
Exact Mass535.11
IUPAC Name2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)c(OC(CO)c3ccccc3)c2)SC1=S
InChIInChI=1S/C28H25NO6S2/c30-18-24(21-9-5-2-6-10-21)35-23-15-20(16-25-27(33)29(17-26(31)32)28(36)37-25)11-12-22(23)34-14-13-19-7-3-1-4-8-19/h1-12,15-16,24,30H,13-14,17-18H2,(H,31,32)/b25-16-
InChIKeyLIXVFUFBYFQXDV-XYGWBWBKSA-N
XLogP4.71
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6479779) is 2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)c(OC(CO)c3ccccc3)c2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is LIXVFUFBYFQXDV-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H25NO6S2/c30-18-24(21-9-5-2-6-10-21)35-23-15-20(16-25-27(33)29(17-26(31)32)28(36)37-25)11-12-22(23)34-14-13-19-7-3-1-4-8-19/h1-12,15-16,24,30H,13-14,17-18H2,(H,31,32)/b25-16-.
What are the key properties of 2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 535.64 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6479779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).