(5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C35H35N5O6S2 — CID 18805196

About (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805196) has the molecular formula C35H35N5O6S2 and a molecular weight of 685.83 g/mol. Its IUPAC name is (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805196
• Molecular Formula: C35H35N5O6S2
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.20
• IUPAC Name: (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CCN2C(=O)/C(=C\c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc4c(C)cccn4c3=O)SC2=S)cc1OC
• InChI: InChI=1S/C35H35N5O6S2/c1-22-5-4-11-39-31(22)36-32(38-15-13-37(14-16-38)20-24-7-9-27-29(18-24)46-21-45-27)25(33(39)41)19-30-34(42)40(35(47)48-30)12-10-23-6-8-26(43-2)28(17-23)44-3/h4-9,11,17-19H,10,12-16,20-21H2,1-3H3/b30-19+
• InChIKey: PADINNHOZPLKIP-NDZAJKAJSA-N
• XLogP: 4.51
• TPSA: 98.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805196) is (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)/C(=C\c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc4c(C)cccn4c3=O)SC2=S)cc1OC.

What is the InChIKey of (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PADINNHOZPLKIP-NDZAJKAJSA-N. The full InChI is InChI=1S/C35H35N5O6S2/c1-22-5-4-11-39-31(22)36-32(38-15-13-37(14-16-38)20-24-7-9-27-29(18-24)46-21-45-27)25(33(39)41)19-30-34(42)40(35(47)48-30)12-10-23-6-8-26(43-2)28(17-23)44-3/h4-9,11,17-19H,10,12-16,20-21H2,1-3H3/b30-19+.

What are the key properties of (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 685.83 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).