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

C29H25N3O3S2 — CID 18817440

About (5E)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18817440) has the molecular formula C29H25N3O3S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is (5E)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18817440
• Molecular Formula: C29H25N3O3S2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.13
• IUPAC Name: (5E)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(CN2C(=O)/C(=C\c3c(Oc4cccc(C)c4C)nc4c(C)cccn4c3=O)SC2=S)cc1
• InChI: InChI=1S/C29H25N3O3S2/c1-17-10-12-21(13-11-17)16-32-28(34)24(37-29(32)36)15-22-26(35-23-9-5-7-18(2)20(23)4)30-25-19(3)8-6-14-31(25)27(22)33/h5-15H,16H2,1-4H3/b24-15+
• InChIKey: MMQDNKYCOBWGQM-BUVRLJJBSA-N
• XLogP: 6.12
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	6.12
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': '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-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18817440) is (5E)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(CN2C(=O)/C(=C\c3c(Oc4cccc(C)c4C)nc4c(C)cccn4c3=O)SC2=S)cc1.

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

The InChIKey is MMQDNKYCOBWGQM-BUVRLJJBSA-N. The full InChI is InChI=1S/C29H25N3O3S2/c1-17-10-12-21(13-11-17)16-32-28(34)24(37-29(32)36)15-22-26(35-23-9-5-7-18(2)20(23)4)30-25-19(3)8-6-14-31(25)27(22)33/h5-15H,16H2,1-4H3/b24-15+.

What are the key properties of (5E)-5-[[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 527.67 g/mol, XLogP of 6.12, 5 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-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18817440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).