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

C26H25ClN4O2S2 — CID 92520315

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

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92520315) has the molecular formula C26H25ClN4O2S2 and a molecular weight of 525.10 g/mol. Its IUPAC name is (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 92520315
• Molecular Formula: C26H25ClN4O2S2
• Molecular Weight: 525.10 g/mol
• Exact Mass: 524.11
• IUPAC Name: (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C[C@H]1C[C@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)C1
• InChI: InChI=1S/C26H25ClN4O2S2/c1-16-11-17(2)14-29(13-16)23-19(24(32)30-10-6-5-9-22(30)28-23)12-21-25(33)31(26(34)35-21)15-18-7-3-4-8-20(18)27/h3-10,12,16-17H,11,13-15H2,1-2H3/b21-12-/t16-,17-/m0/s1
• InChIKey: ASAHMZPVJGKXLQ-HEXNSGTLSA-N
• XLogP: 5.23
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.10
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 92520315) is (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C[C@H]1C[C@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)C1.

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

The InChIKey is ASAHMZPVJGKXLQ-HEXNSGTLSA-N. The full InChI is InChI=1S/C26H25ClN4O2S2/c1-16-11-17(2)14-29(13-16)23-19(24(32)30-10-6-5-9-22(30)28-23)12-21-25(33)31(26(34)35-21)15-18-7-3-4-8-20(18)27/h3-10,12,16-17H,11,13-15H2,1-2H3/b21-12-/t16-,17-/m0/s1.

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

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 525.10 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92520315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).