(5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H26ClN5O3S2 — CID 98136993

About (5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 98136993) has the molecular formula C27H26ClN5O3S2 and a molecular weight of 568.12 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 98136993
• Molecular Formula: C27H26ClN5O3S2
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.12
• IUPAC Name: (5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1
• InChI: InChI=1S/C27H26ClN5O3S2/c28-18-5-3-6-19(15-18)30-10-12-31(13-11-30)24-21(25(34)32-9-2-1-8-23(32)29-24)16-22-26(35)33(27(37)38-22)17-20-7-4-14-36-20/h1-3,5-6,8-9,15-16,20H,4,7,10-14,17H2/b22-16-/t20-/m0/s1
• InChIKey: MCKVUEBFXRSXNV-RAGBYUADSA-N
• XLogP: 4.05
• TPSA: 70.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 98136993) is (5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1.

What is the InChIKey of (5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MCKVUEBFXRSXNV-RAGBYUADSA-N. The full InChI is InChI=1S/C27H26ClN5O3S2/c28-18-5-3-6-19(15-18)30-10-12-31(13-11-30)24-21(25(34)32-9-2-1-8-23(32)29-24)16-22-26(35)33(27(37)38-22)17-20-7-4-14-36-20/h1-3,5-6,8-9,15-16,20H,4,7,10-14,17H2/b22-16-/t20-/m0/s1.

What are the key properties of (5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 568.12 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 98136993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).