2-[2-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenoxy]-N-phenylacetamide

C23H23N5O5S2 — CID 4710679

About 2-[2-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenoxy]-N-phenylacetamide

2-[2-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenoxy]-N-phenylacetamide (PubChem CID 4710679) has the molecular formula C23H23N5O5S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[2-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenoxy]-N-phenylacetamide
• PubChem CID: 4710679
• Molecular Formula: C23H23N5O5S2
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.11
• IUPAC Name: 2-[2-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenoxy]-N-phenylacetamide
• SMILES: CN1CCN(N2C(=O)C(=Cc3cc([N+](=O)[O-])ccc3OCC(=O)Nc3ccccc3)SC2=S)CC1
• InChI: InChI=1S/C23H23N5O5S2/c1-25-9-11-26(12-10-25)27-22(30)20(35-23(27)34)14-16-13-18(28(31)32)7-8-19(16)33-15-21(29)24-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,24,29)
• InChIKey: NBUJRTAFZCYCJA-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 108.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenoxy]-N-phenylacetamide (CID 4710679) is 2-[2-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenoxy]-N-phenylacetamide.

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

The canonical SMILES for 2-[2-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenoxy]-N-phenylacetamide is CN1CCN(N2C(=O)C(=Cc3cc([N+](=O)[O-])ccc3OCC(=O)Nc3ccccc3)SC2=S)CC1.

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

The InChIKey is NBUJRTAFZCYCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S2/c1-25-9-11-26(12-10-25)27-22(30)20(35-23(27)34)14-16-13-18(28(31)32)7-8-19(16)33-15-21(29)24-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,24,29).

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

2-[2-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenoxy]-N-phenylacetamide has a molecular weight of 513.60 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-(4-methylpiperazin-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 4710679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).