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

C33H41N3O3S2 — CID 18817434

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

(5E)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817434) has the molecular formula C33H41N3O3S2 and a molecular weight of 591.84 g/mol. Its IUPAC name is (5E)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817434
• Molecular Formula: C33H41N3O3S2
• Molecular Weight: 591.84 g/mol
• Exact Mass: 591.26
• IUPAC Name: (5E)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCCCCCN1C(=O)/C(=C\c2c(Oc3cccc(C)c3C)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C33H41N3O3S2/c1-5-6-7-8-9-10-11-12-13-14-20-36-32(38)28(41-33(36)40)22-26-30(39-27-19-15-17-23(2)25(27)4)34-29-24(3)18-16-21-35(29)31(26)37/h15-19,21-22H,5-14,20H2,1-4H3/b28-22+
• InChIKey: SYSGTJNBPTVDHH-XAYXJRQQSA-N
• XLogP: 8.53
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.84
LogP ≤ 5	8.53
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)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817434) is (5E)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCCCCCN1C(=O)/C(=C\c2c(Oc3cccc(C)c3C)nc3c(C)cccn3c2=O)SC1=S.

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

The InChIKey is SYSGTJNBPTVDHH-XAYXJRQQSA-N. The full InChI is InChI=1S/C33H41N3O3S2/c1-5-6-7-8-9-10-11-12-13-14-20-36-32(38)28(41-33(36)40)22-26-30(39-27-19-15-17-23(2)25(27)4)34-29-24(3)18-16-21-35(29)31(26)37/h15-19,21-22H,5-14,20H2,1-4H3/b28-22+.

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

(5E)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 591.84 g/mol, XLogP of 8.53, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).