methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C21H25N3O4S2 — CID 2912133

About methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 2912133) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 2912133
• Molecular Formula: C21H25N3O4S2
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.13
• IUPAC Name: methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(C=C2SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1
• InChI: InChI=1S/C21H25N3O4S2/c1-22-10-12-23(13-11-22)18(25)4-3-9-24-19(26)17(30-21(24)29)14-15-5-7-16(8-6-15)20(27)28-2/h5-8,14H,3-4,9-13H2,1-2H3
• InChIKey: IPKHSELUQKYGDD-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 70.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
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 methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 2912133) is methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1.

What is the InChIKey of methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is IPKHSELUQKYGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-22-10-12-23(13-11-22)18(25)4-3-9-24-19(26)17(30-21(24)29)14-15-5-7-16(8-6-15)20(27)28-2/h5-8,14H,3-4,9-13H2,1-2H3.

What are the key properties of methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 447.58 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 2912133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).