6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C29H30FN5O4S2 — CID 6168995

About 6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 6168995) has the molecular formula C29H30FN5O4S2 and a molecular weight of 595.72 g/mol. Its IUPAC name is 6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 6168995
• Molecular Formula: C29H30FN5O4S2
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.17
• IUPAC Name: 6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c(N3CCN(c4ccc(F)cc4)CC3)nc12
• InChI: InChI=1S/C29H30FN5O4S2/c1-19-6-5-13-34-25(19)31-26(33-16-14-32(15-17-33)21-10-8-20(30)9-11-21)22(27(34)38)18-23-28(39)35(29(40)41-23)12-4-2-3-7-24(36)37/h5-6,8-11,13,18H,2-4,7,12,14-17H2,1H3,(H,36,37)/b23-18-
• InChIKey: VFAYVPLPQHMXJU-NKFKGCMQSA-N
• XLogP: 4.31
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	4.31
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': 'Aliphatic_long_chain', '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 6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 6168995) is 6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c(N3CCN(c4ccc(F)cc4)CC3)nc12.

What is the InChIKey of 6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is VFAYVPLPQHMXJU-NKFKGCMQSA-N. The full InChI is InChI=1S/C29H30FN5O4S2/c1-19-6-5-13-34-25(19)31-26(33-16-14-32(15-17-33)21-10-8-20(30)9-11-21)22(27(34)38)18-23-28(39)35(29(40)41-23)12-4-2-3-7-24(36)37/h5-6,8-11,13,18H,2-4,7,12,14-17H2,1H3,(H,36,37)/b23-18-.

What are the key properties of 6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 595.72 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 6168995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).