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

C29H27NO5S2 — CID 6479777

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

2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-(1-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6479777) has the molecular formula C29H27NO5S2 and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-(1-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-(1-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 6479777
• Molecular Formula: C29H27NO5S2
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.13
• IUPAC Name: 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-(1-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCC(Oc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H27NO5S2/c1-2-23(22-11-7-4-8-12-22)35-25-17-21(18-26-28(33)30(19-27(31)32)29(36)37-26)13-14-24(25)34-16-15-20-9-5-3-6-10-20/h3-14,17-18,23H,2,15-16,19H2,1H3,(H,31,32)/b26-18-
• InChIKey: CMJYKZXPTDZKBJ-ITYLOYPMSA-N
• XLogP: 6.12
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-(1-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-(1-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6479777) is 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-(1-phenylpropoxy)phenyl]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-(1-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-(1-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCC(Oc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCCc1ccccc1)c1ccccc1.

What is the InChIKey of 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-(1-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is CMJYKZXPTDZKBJ-ITYLOYPMSA-N. The full InChI is InChI=1S/C29H27NO5S2/c1-2-23(22-11-7-4-8-12-22)35-25-17-21(18-26-28(33)30(19-27(31)32)29(36)37-26)13-14-24(25)34-16-15-20-9-5-3-6-10-20/h3-14,17-18,23H,2,15-16,19H2,1H3,(H,31,32)/b26-18-.

What are the key properties of 2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-(1-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-(1-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 533.67 g/mol, XLogP of 6.12, 11 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-(1-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6479777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).