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

C34H28ClNO5S2 — CID 18677291

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

2-[(5Z)-5-[[2,4-bis[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(4-chlorophenyl)acetic acid (PubChem CID 18677291) has the molecular formula C34H28ClNO5S2 and a molecular weight of 630.19 g/mol. Its IUPAC name is 2-[(5Z)-5-[[2,4-bis[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(4-chlorophenyl)acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[2,4-bis[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(4-chlorophenyl)acetic acid
• PubChem CID: 18677291
• Molecular Formula: C34H28ClNO5S2
• Molecular Weight: 630.19 g/mol
• Exact Mass: 629.11
• IUPAC Name: 2-[(5Z)-5-[[2,4-bis[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(4-chlorophenyl)acetic acid
• SMILES: Cc1ccc(COc2ccc(/C=C3\SC(=S)N(C(C(=O)O)c4ccc(Cl)cc4)C3=O)c(OCc3ccc(C)cc3)c2)cc1
• InChI: InChI=1S/C34H28ClNO5S2/c1-21-3-7-23(8-4-21)19-40-28-16-13-26(29(18-28)41-20-24-9-5-22(2)6-10-24)17-30-32(37)36(34(42)43-30)31(33(38)39)25-11-14-27(35)15-12-25/h3-18,31H,19-20H2,1-2H3,(H,38,39)/b30-17-
• InChIKey: ITXNHXPUNDAXFE-LQNQUEJISA-N
• XLogP: 8.14
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.19
LogP ≤ 5	8.14
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)-5-[[2,4-bis[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(4-chlorophenyl)acetic acid?

The IUPAC name of 2-[(5Z)-5-[[2,4-bis[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(4-chlorophenyl)acetic acid (CID 18677291) is 2-[(5Z)-5-[[2,4-bis[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(4-chlorophenyl)acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[2,4-bis[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(4-chlorophenyl)acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[2,4-bis[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(4-chlorophenyl)acetic acid is Cc1ccc(COc2ccc(/C=C3\SC(=S)N(C(C(=O)O)c4ccc(Cl)cc4)C3=O)c(OCc3ccc(C)cc3)c2)cc1.

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

The InChIKey is ITXNHXPUNDAXFE-LQNQUEJISA-N. The full InChI is InChI=1S/C34H28ClNO5S2/c1-21-3-7-23(8-4-21)19-40-28-16-13-26(29(18-28)41-20-24-9-5-22(2)6-10-24)17-30-32(37)36(34(42)43-30)31(33(38)39)25-11-14-27(35)15-12-25/h3-18,31H,19-20H2,1-2H3,(H,38,39)/b30-17-.

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

2-[(5Z)-5-[[2,4-bis[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(4-chlorophenyl)acetic acid has a molecular weight of 630.19 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[2,4-bis[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(4-chlorophenyl)acetic acid is sourced from PubChem (CID 18677291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).