2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid

C29H32N2O4S2 — CID 85042104

About 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid

2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 85042104) has the molecular formula C29H32N2O4S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 85042104
• Molecular Formula: C29H32N2O4S2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.18
• IUPAC Name: 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)(C)c1cc(C=C2SC(=S)N(C(Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C29H32N2O4S2/c1-28(2,3)19-11-16(12-20(24(19)32)29(4,5)6)13-23-25(33)31(27(36)37-23)22(26(34)35)14-17-15-30-21-10-8-7-9-18(17)21/h7-13,15,22,30,32H,14H2,1-6H3,(H,34,35)
• InChIKey: GTSZKNXDYIXJSI-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 93.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid (CID 85042104) is 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid is CC(C)(C)c1cc(C=C2SC(=S)N(C(Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc(C(C)(C)C)c1O.

What is the InChIKey of 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is GTSZKNXDYIXJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S2/c1-28(2,3)19-11-16(12-20(24(19)32)29(4,5)6)13-23-25(33)31(27(36)37-23)22(26(34)35)14-17-15-30-21-10-8-7-9-18(17)21/h7-13,15,22,30,32H,14H2,1-6H3,(H,34,35).

What are the key properties of 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid?

2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 536.72 g/mol, XLogP of 6.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 85042104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).