acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid)

C176H190N30O26S12 — CID 163330311

About acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid)

acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid) (PubChem CID 163330311) has the molecular formula C176H190N30O26S12 and a molecular weight of 3526.44 g/mol. Its IUPAC name is acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid).

Molecular Properties

• Compound Name: acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid)
• PubChem CID: 163330311
• Molecular Formula: C176H190N30O26S12
• Molecular Weight: 3526.44 g/mol
• Exact Mass: 3523.11
• IUPAC Name: acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid)
• SMILES: CC(=O)O.O=C(O)CCCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S.O=C(O)CCCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S.O=C(O)CCCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S.O=C(O)CCCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S.O=C(O)CCCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S.O=C(O)CCCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/6C29H31N5O4S2.C2H4O2/c6*35-25(36)12-5-2-7-14-34-28(38)23(40-29(34)39)19-22-26(30-24-11-6-8-13-33(24)27(22)37)32-17-15-31(16-18-32)20-21-9-3-1-4-10-21;1-2(3)4/h6*1,3-4,6,8-11,13,19H,2,5,7,12,14-18,20H2,(H,35,36);1H3,(H,3,4)/b6*23-19-
• InChIKey: IGCOGPUQSRXTHK-RKKFVNCNSA-N
• XLogP: 23.27
• TPSA: 628.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 55
• Rotatable Bonds: 60
• Heavy Atoms: 244
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3526.44
LogP ≤ 5	23.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	55

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 acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid)?

The IUPAC name of acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid) (CID 163330311) is acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-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 acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid)?

The canonical SMILES for acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid) is CC(=O)O.O=C(O)CCCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S.O=C(O)CCCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S.O=C(O)CCCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S.O=C(O)CCCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S.O=C(O)CCCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S.O=C(O)CCCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid)?

The InChIKey is IGCOGPUQSRXTHK-RKKFVNCNSA-N. The full InChI is InChI=1S/6C29H31N5O4S2.C2H4O2/c6*35-25(36)12-5-2-7-14-34-28(38)23(40-29(34)39)19-22-26(30-24-11-6-8-13-33(24)27(22)37)32-17-15-31(16-18-32)20-21-9-3-1-4-10-21;1-2(3)4/h6*1,3-4,6,8-11,13,19H,2,5,7,12,14-18,20H2,(H,35,36);1H3,(H,3,4)/b6*23-19-;.

What are the key properties of acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid)?

acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-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 3526.44 g/mol, XLogP of 23.27, 60 rotatable bonds, 7 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;hexakis(6-[(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-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 163330311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).