(5E)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C30H35N3O3S2 — CID 18817355

About (5E)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817355) has the molecular formula C30H35N3O3S2 and a molecular weight of 549.76 g/mol. Its IUPAC name is (5E)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817355
• Molecular Formula: C30H35N3O3S2
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.21
• IUPAC Name: (5E)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCN1C(=O)/C(=C\c2c(Oc3cc(C)ccc3C(C)C)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C30H35N3O3S2/c1-6-7-8-9-10-15-33-29(35)25(38-30(33)37)18-23-27(31-26-21(5)12-11-16-32(26)28(23)34)36-24-17-20(4)13-14-22(24)19(2)3/h11-14,16-19H,6-10,15H2,1-5H3/b25-18+
• InChIKey: VGPCFFBDJTZMGU-XIEYBQDHSA-N
• XLogP: 7.40
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	7.40
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': '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)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817355) is (5E)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCN1C(=O)/C(=C\c2c(Oc3cc(C)ccc3C(C)C)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of (5E)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VGPCFFBDJTZMGU-XIEYBQDHSA-N. The full InChI is InChI=1S/C30H35N3O3S2/c1-6-7-8-9-10-15-33-29(35)25(38-30(33)37)18-23-27(31-26-21(5)12-11-16-32(26)28(23)34)36-24-17-20(4)13-14-22(24)19(2)3/h11-14,16-19H,6-10,15H2,1-5H3/b25-18+.

What are the key properties of (5E)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 549.76 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-heptyl-5-[[9-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).