(5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H28N4O4S2 — CID 98148913

About (5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 98148913) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is (5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 98148913
• Molecular Formula: C27H28N4O4S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.16
• IUPAC Name: (5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)/C(=C/c3c(N4C[C@H](C)O[C@@H](C)C4)nc4c(C)cccn4c3=O)SC2=S)cc1
• InChI: InChI=1S/C27H28N4O4S2/c1-16-6-5-11-30-23(16)28-24(29-13-17(2)35-18(3)14-29)21(25(30)32)12-22-26(33)31(27(36)37-22)15-19-7-9-20(34-4)10-8-19/h5-12,17-18H,13-15H2,1-4H3/b22-12-/t17-,18-/m0/s1
• InChIKey: HYCJNHNIBLDQHY-NJSUJEILSA-N
• XLogP: 4.03
• TPSA: 76.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 98148913) is (5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C/c3c(N4C[C@H](C)O[C@@H](C)C4)nc4c(C)cccn4c3=O)SC2=S)cc1.

What is the InChIKey of (5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is HYCJNHNIBLDQHY-NJSUJEILSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-16-6-5-11-30-23(16)28-24(29-13-17(2)35-18(3)14-29)21(25(30)32)12-22-26(33)31(27(36)37-22)15-19-7-9-20(34-4)10-8-19/h5-12,17-18H,13-15H2,1-4H3/b22-12-/t17-,18-/m0/s1.

What are the key properties of (5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 536.68 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 98148913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).