5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C29H24N4O2S2 — CID 3673532

About 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3673532) has the molecular formula C29H24N4O2S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3673532
• Molecular Formula: C29H24N4O2S2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.13
• IUPAC Name: 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(c1ccccc1)N1C(=O)C(=Cc2c(N3CCc4ccccc4C3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C29H24N4O2S2/c1-19(20-9-3-2-4-10-20)33-28(35)24(37-29(33)36)17-23-26(30-25-13-7-8-15-32(25)27(23)34)31-16-14-21-11-5-6-12-22(21)18-31/h2-13,15,17,19H,14,16,18H2,1H3
• InChIKey: VTWQLAKCVZHVRU-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	5.22
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 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3673532) is 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(c1ccccc1)N1C(=O)C(=Cc2c(N3CCc4ccccc4C3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VTWQLAKCVZHVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2S2/c1-19(20-9-3-2-4-10-20)33-28(35)24(37-29(33)36)17-23-26(30-25-13-7-8-15-32(25)27(23)34)31-16-14-21-11-5-6-12-22(21)18-31/h2-13,15,17,19H,14,16,18H2,1H3.

What are the key properties of 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 524.67 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3673532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).