(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H29N5O2S2 — CID 92652775

About (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92652775) has the molecular formula C27H29N5O2S2 and a molecular weight of 519.70 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 92652775
• Molecular Formula: C27H29N5O2S2
• Molecular Weight: 519.70 g/mol
• Exact Mass: 519.18
• IUPAC Name: (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C27H29N5O2S2/c1-3-19(2)32-26(34)22(36-27(32)35)17-21-24(28-23-11-7-8-12-31(23)25(21)33)30-15-13-29(14-16-30)18-20-9-5-4-6-10-20/h4-12,17,19H,3,13-16,18H2,1-2H3/b22-17-/t19-/m1/s1
• InChIKey: PNIMWKQAUDHYEW-YQPBSLOJSA-N
• XLogP: 4.02
• TPSA: 61.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.70
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 92652775) is (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PNIMWKQAUDHYEW-YQPBSLOJSA-N. The full InChI is InChI=1S/C27H29N5O2S2/c1-3-19(2)32-26(34)22(36-27(32)35)17-21-24(28-23-11-7-8-12-31(23)25(21)33)30-15-13-29(14-16-30)18-20-9-5-4-6-10-20/h4-12,17,19H,3,13-16,18H2,1-2H3/b22-17-/t19-/m1/s1.

What are the key properties of (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.70 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(2R)-butan-2-yl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92652775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).