acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one)

C83H88F3N15O8S6 — CID 163330546

IUPACacetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one)
SMILESCC(=O)O.Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1.Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1.Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1
InChIInChI=1S/3C27H28FN5O2S2.C2H4O2/c3*1-17(2)15-33-26(35)22(37-27(33)36)14-21-24(29-23-9-4-18(3)16-32(23)25(21)34)31-12-10-30(11-13-31)20-7-5-19(28)6-8-20;1-2(3)4/h3*4-9,14,16-17H,10-13,15H2,1-3H3;1H3,(H,3,4)/b3*22-14-;
InChIKeyTWUHXURIARFZSL-GQRNUNDVSA-N
MW1673.11 g/mol
LogP13.07
Rot. Bonds15

About acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one)

acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one) (PubChem CID 163330546) has the molecular formula C83H88F3N15O8S6 and a molecular weight of 1673.11 g/mol. Its IUPAC name is acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one).

Molecular Properties

Compound Nameacetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one)
PubChem CID163330546
Molecular FormulaC83H88F3N15O8S6
Molecular Weight1673.11 g/mol
Exact Mass1671.52
IUPAC Nameacetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one)
SMILESCC(=O)O.Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1.Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1.Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1
InChIInChI=1S/3C27H28FN5O2S2.C2H4O2/c3*1-17(2)15-33-26(35)22(37-27(33)36)14-21-24(29-23-9-4-18(3)16-32(23)25(21)34)31-12-10-30(11-13-31)20-7-5-19(28)6-8-20;1-2(3)4/h3*4-9,14,16-17H,10-13,15H2,1-3H3;1H3,(H,3,4)/b3*22-14-;
InChIKeyTWUHXURIARFZSL-GQRNUNDVSA-N
XLogP13.07
TPSA220.78 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.11
LogP ≤ 513.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

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'}

Analyze acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one) with MolForge

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Related Compounds

acetic acid;(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 45128347
3-[(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6169072
5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4630459
5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3823435
5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3791407
(5E)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805860
(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 163358670
(5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805720
2-[5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 5106872
3-[(4-fluorophenyl)methyl]-5-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4630889
3-[5-[[2-(4-ethylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 4047392
3-ethyl-5-[[7-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3340304

Frequently Asked Questions

What is the IUPAC name of acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one)?
The IUPAC name of acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one) (CID 163330546) is acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one).
What is the SMILES notation for acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one)?
The canonical SMILES for acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one) is CC(=O)O.Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1.Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1.Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(=O)n2c1.
What is the InChIKey of acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one)?
The InChIKey is TWUHXURIARFZSL-GQRNUNDVSA-N. The full InChI is InChI=1S/3C27H28FN5O2S2.C2H4O2/c3*1-17(2)15-33-26(35)22(37-27(33)36)14-21-24(29-23-9-4-18(3)16-32(23)25(21)34)31-12-10-30(11-13-31)20-7-5-19(28)6-8-20;1-2(3)4/h3*4-9,14,16-17H,10-13,15H2,1-3H3;1H3,(H,3,4)/b3*22-14-;.
What are the key properties of acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one)?
acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one) has a molecular weight of 1673.11 g/mol, XLogP of 13.07, 15 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one) is sourced from PubChem (CID 163330546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).