(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-[methyl(oxolan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H22N4O5S2 — CID 87626720

About (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-[methyl(oxolan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-[methyl(oxolan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87626720) has the molecular formula C25H22N4O5S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-[methyl(oxolan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-[methyl(oxolan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 87626720
• Molecular Formula: C25H22N4O5S2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.10
• IUPAC Name: (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-[methyl(oxolan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN(c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O)C1CCCO1
• InChI: InChI=1S/C25H22N4O5S2/c1-27(21-6-4-10-32-21)22-16(23(30)28-9-3-2-5-20(28)26-22)12-19-24(31)29(25(35)36-19)13-15-7-8-17-18(11-15)34-14-33-17/h2-3,5,7-9,11-12,21H,4,6,10,13-14H2,1H3/b19-12-
• InChIKey: RDGFPNMQBVOGLT-UNOMPAQXSA-N
• XLogP: 3.40
• TPSA: 85.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.40
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-[methyl(oxolan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-[methyl(oxolan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87626720) is (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-[methyl(oxolan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-[methyl(oxolan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O)C1CCCO1.

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

The InChIKey is RDGFPNMQBVOGLT-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H22N4O5S2/c1-27(21-6-4-10-32-21)22-16(23(30)28-9-3-2-5-20(28)26-22)12-19-24(31)29(25(35)36-19)13-15-7-8-17-18(11-15)34-14-33-17/h2-3,5,7-9,11-12,21H,4,6,10,13-14H2,1H3/b19-12-.

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

(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-[methyl(oxolan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 522.61 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-[methyl(oxolan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87626720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).