(5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one

C32H37N5O4S2 — CID 18805242

About (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18805242) has the molecular formula C32H37N5O4S2 and a molecular weight of 619.81 g/mol. Its IUPAC name is (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18805242
• Molecular Formula: C32H37N5O4S2
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.23
• IUPAC Name: (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccc(C)cn3c2=O)SC1=S
• InChI: InChI=1S/C32H37N5O4S2/c1-3-4-5-6-7-12-36-31(39)27(43-32(36)42)18-24-29(33-28-11-8-22(2)19-37(28)30(24)38)35-15-13-34(14-16-35)20-23-9-10-25-26(17-23)41-21-40-25/h8-11,17-19H,3-7,12-16,20-21H2,1-2H3/b27-18+
• InChIKey: MRNABLOJCLKQHF-OVVQPSECSA-N
• XLogP: 5.23
• TPSA: 79.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18805242) is (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-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]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccc(C)cn3c2=O)SC1=S.

What is the InChIKey of (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MRNABLOJCLKQHF-OVVQPSECSA-N. The full InChI is InChI=1S/C32H37N5O4S2/c1-3-4-5-6-7-12-36-31(39)27(43-32(36)42)18-24-29(33-28-11-8-22(2)19-37(28)30(24)38)35-15-13-34(14-16-35)20-23-9-10-25-26(17-23)41-21-40-25/h8-11,17-19H,3-7,12-16,20-21H2,1-2H3/b27-18+.

What are the key properties of (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 619.81 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18805242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).