(5E)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H26N4O3S2 — CID 22530256

About (5E)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 22530256) has the molecular formula C29H26N4O3S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is (5E)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 22530256
• Molecular Formula: C29H26N4O3S2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.14
• IUPAC Name: (5E)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)/C(=C\c3c(NCCc4ccccc4)nc4c(C)cccn4c3=O)SC2=S)cc1
• InChI: InChI=1S/C29H26N4O3S2/c1-19-7-6-16-32-26(19)31-25(30-15-14-20-8-4-3-5-9-20)23(27(32)34)17-24-28(35)33(29(37)38-24)18-21-10-12-22(36-2)13-11-21/h3-13,16-17,30H,14-15,18H2,1-2H3/b24-17+
• InChIKey: VTNNXOJNRNNYRF-JJIBRWJFSA-N
• XLogP: 5.07
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 22530256) is (5E)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C\c3c(NCCc4ccccc4)nc4c(C)cccn4c3=O)SC2=S)cc1.

What is the InChIKey of (5E)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VTNNXOJNRNNYRF-JJIBRWJFSA-N. The full InChI is InChI=1S/C29H26N4O3S2/c1-19-7-6-16-32-26(19)31-25(30-15-14-20-8-4-3-5-9-20)23(27(32)34)17-24-28(35)33(29(37)38-24)18-21-10-12-22(36-2)13-11-21/h3-13,16-17,30H,14-15,18H2,1-2H3/b24-17+.

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

(5E)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 542.69 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-methoxyphenyl)methyl]-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 22530256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).