2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C30H24N2O5S2 — CID 163891595

About 2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 163891595) has the molecular formula C30H24N2O5S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 163891595
• Molecular Formula: C30H24N2O5S2
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.11
• IUPAC Name: 2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: COc1ccc(N(c2ccc(OC)cc2)c2ccc3cc(/C=C4/SC(=S)N(CC(=O)O)C4=O)ccc3c2)cc1
• InChI: InChI=1S/C30H24N2O5S2/c1-36-25-11-7-22(8-12-25)32(23-9-13-26(37-2)14-10-23)24-6-5-20-15-19(3-4-21(20)17-24)16-27-29(35)31(18-28(33)34)30(38)39-27/h3-17H,18H2,1-2H3,(H,33,34)/b27-16+
• InChIKey: QBZPTLUTFZDPIM-JVWAILMASA-N
• XLogP: 6.61
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 163891595) is 2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COc1ccc(N(c2ccc(OC)cc2)c2ccc3cc(/C=C4/SC(=S)N(CC(=O)O)C4=O)ccc3c2)cc1.

What is the InChIKey of 2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is QBZPTLUTFZDPIM-JVWAILMASA-N. The full InChI is InChI=1S/C30H24N2O5S2/c1-36-25-11-7-22(8-12-25)32(23-9-13-26(37-2)14-10-23)24-6-5-20-15-19(3-4-21(20)17-24)16-27-29(35)31(18-28(33)34)30(38)39-27/h3-17H,18H2,1-2H3,(H,33,34)/b27-16+.

What are the key properties of 2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 556.67 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[6-(4-methoxy-N-(4-methoxyphenyl)anilino)naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 163891595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).