2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C23H29N5O4S2 — CID 6317504

About 2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6317504) has the molecular formula C23H29N5O4S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 6317504
• Molecular Formula: C23H29N5O4S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.17
• IUPAC Name: 2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCCn1c(N2CCN(CC)CC2)c(/C=C2\SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C23H29N5O4S2/c1-4-6-7-27-20(26-10-8-25(5-2)9-11-26)16(15(3)17(13-24)21(27)31)12-18-22(32)28(14-19(29)30)23(33)34-18/h12H,4-11,14H2,1-3H3,(H,29,30)/b18-12-
• InChIKey: MSGNGZWVTNHREH-PDGQHHTCSA-N
• XLogP: 2.26
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	2.26
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6317504) is 2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCn1c(N2CCN(CC)CC2)c(/C=C2\SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is MSGNGZWVTNHREH-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H29N5O4S2/c1-4-6-7-27-20(26-10-8-25(5-2)9-11-26)16(15(3)17(13-24)21(27)31)12-18-22(32)28(14-19(29)30)23(33)34-18/h12H,4-11,14H2,1-3H3,(H,29,30)/b18-12-.

What are the key properties of 2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 503.65 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6317504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).