2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C30H29NO5S2 — CID 19197628

About 2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 19197628) has the molecular formula C30H29NO5S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• PubChem CID: 19197628
• Molecular Formula: C30H29NO5S2
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.15
• IUPAC Name: 2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• SMILES: COc1cc(/C=C2/SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1OCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H29NO5S2/c1-30(2,3)22-13-10-19(11-14-22)18-36-23-15-12-20(16-24(23)35-4)17-25-27(32)31(29(37)38-25)26(28(33)34)21-8-6-5-7-9-21/h5-17,26H,18H2,1-4H3,(H,33,34)/b25-17+
• InChIKey: FVKOBACLIVGVJP-KOEQRZSOSA-N
• XLogP: 6.60
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	6.60
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-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The IUPAC name of 2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 19197628) is 2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

What is the SMILES notation for 2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The canonical SMILES for 2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is COc1cc(/C=C2/SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1OCc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The InChIKey is FVKOBACLIVGVJP-KOEQRZSOSA-N. The full InChI is InChI=1S/C30H29NO5S2/c1-30(2,3)22-13-10-19(11-14-22)18-36-23-15-12-20(16-24(23)35-4)17-25-27(32)31(29(37)38-25)26(28(33)34)21-8-6-5-7-9-21/h5-17,26H,18H2,1-4H3,(H,33,34)/b25-17+.

What are the key properties of 2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 547.70 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 19197628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).