5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H31N3O4S2 — CID 4219611

About 5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4219611) has the molecular formula C29H31N3O4S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4219611
• Molecular Formula: C29H31N3O4S2
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.18
• IUPAC Name: 5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCn1c(=O)c(C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(N2CC(C)OC(C)C2)c2ccccc21
• InChI: InChI=1S/C29H31N3O4S2/c1-5-31-24-9-7-6-8-22(24)26(30-15-18(2)36-19(3)16-30)23(27(31)33)14-25-28(34)32(29(37)38-25)17-20-10-12-21(35-4)13-11-20/h6-14,18-19H,5,15-17H2,1-4H3
• InChIKey: VUTGGUXLRDJJDG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 64.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
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 5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4219611) is 5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1c(=O)c(C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(N2CC(C)OC(C)C2)c2ccccc21.

What is the InChIKey of 5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VUTGGUXLRDJJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S2/c1-5-31-24-9-7-6-8-22(24)26(30-15-18(2)36-19(3)16-30)23(27(31)33)14-25-28(34)32(29(37)38-25)17-20-10-12-21(35-4)13-11-20/h6-14,18-19H,5,15-17H2,1-4H3.

What are the key properties of 5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 549.72 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,6-dimethylmorpholin-4-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4219611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).