4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide

C29H35N3O4S2 — CID 19114573

About 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide

4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide (PubChem CID 19114573) has the molecular formula C29H35N3O4S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide
• PubChem CID: 19114573
• Molecular Formula: C29H35N3O4S2
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.21
• IUPAC Name: 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCC(c3ccc(OC)cc3)N3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C29H35N3O4S2/c1-35-23-12-8-21(9-13-23)19-26-28(34)32(29(37)38-26)18-6-7-27(33)30-20-25(31-16-4-3-5-17-31)22-10-14-24(36-2)15-11-22/h8-15,19,25H,3-7,16-18,20H2,1-2H3,(H,30,33)/b26-19-
• InChIKey: KPWBILBZPHHHGT-XHPQRKPJSA-N
• XLogP: 5.03
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	5.03
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 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide?

The IUPAC name of 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide (CID 19114573) is 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide.

What is the SMILES notation for 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide?

The canonical SMILES for 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide is COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCC(c3ccc(OC)cc3)N3CCCCC3)C2=O)cc1.

What is the InChIKey of 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide?

The InChIKey is KPWBILBZPHHHGT-XHPQRKPJSA-N. The full InChI is InChI=1S/C29H35N3O4S2/c1-35-23-12-8-21(9-13-23)19-26-28(34)32(29(37)38-26)18-6-7-27(33)30-20-25(31-16-4-3-5-17-31)22-10-14-24(36-2)15-11-22/h8-15,19,25H,3-7,16-18,20H2,1-2H3,(H,30,33)/b26-19-.

What are the key properties of 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide?

4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide has a molecular weight of 553.75 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]butanamide is sourced from PubChem (CID 19114573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).