acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one)

C106H101N15O16S6 — CID 163330577

About acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one)

acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one) (PubChem CID 163330577) has the molecular formula C106H101N15O16S6 and a molecular weight of 2033.46 g/mol. Its IUPAC name is acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one).

Molecular Properties

• Compound Name: acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one)
• PubChem CID: 163330577
• Molecular Formula: C106H101N15O16S6
• Molecular Weight: 2033.46 g/mol
• Exact Mass: 2031.59
• IUPAC Name: acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one)
• SMILES: CC(=O)O.CC(=O)O.Cc1cccn2c(=O)c(/C=C3\SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c(Oc3ccc(C(C)(C)C)cc3)nc12.Cc1cccn2c(=O)c(/C=C3\SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c(Oc3ccc(C(C)(C)C)cc3)nc12.Cc1cccn2c(=O)c(/C=C3\SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c(Oc3ccc(C(C)(C)C)cc3)nc12
• InChI: InChI=1S/3C34H31N5O4S2.2C2H4O2/c3*1-20-11-10-18-37-28(20)35-29(43-24-16-14-22(15-17-24)34(3,4)5)25(30(37)40)19-26-31(41)38(33(44)45-26)27-21(2)36(6)39(32(27)42)23-12-8-7-9-13-23;2*1-2(3)4/h3*7-19H,1-6H3;2*1H3,(H,3,4)/b3*26-19-
• InChIKey: VQQDBCPYBAQXPT-KWCSRGQUSA-N
• XLogP: 19.07
• TPSA: 347.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2033.46
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

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 acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one)?

The IUPAC name of acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one) (CID 163330577) is acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one).

What is the SMILES notation for acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one)?

The canonical SMILES for acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one) is CC(=O)O.CC(=O)O.Cc1cccn2c(=O)c(/C=C3\SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c(Oc3ccc(C(C)(C)C)cc3)nc12.Cc1cccn2c(=O)c(/C=C3\SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c(Oc3ccc(C(C)(C)C)cc3)nc12.Cc1cccn2c(=O)c(/C=C3\SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c(Oc3ccc(C(C)(C)C)cc3)nc12.

What is the InChIKey of acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one)?

The InChIKey is VQQDBCPYBAQXPT-KWCSRGQUSA-N. The full InChI is InChI=1S/3C34H31N5O4S2.2C2H4O2/c3*1-20-11-10-18-37-28(20)35-29(43-24-16-14-22(15-17-24)34(3,4)5)25(30(37)40)19-26-31(41)38(33(44)45-26)27-21(2)36(6)39(32(27)42)23-12-8-7-9-13-23;2*1-2(3)4/h3*7-19H,1-6H3;2*1H3,(H,3,4)/b3*26-19-;;.

What are the key properties of acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one)?

acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one) has a molecular weight of 2033.46 g/mol, XLogP of 19.07, 15 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tris((5Z)-5-[[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one) is sourced from PubChem (CID 163330577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).