(5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one

C30H29N3O4S — CID 126176672

About (5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one

(5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 126176672) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is (5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 126176672
• Molecular Formula: C30H29N3O4S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.19
• IUPAC Name: (5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(COc2ccccc2/C=C2/S/C(=N/c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1
• InChI: InChI=1S/C30H29N3O4S/c1-21-10-12-22(13-11-21)20-37-26-9-4-3-6-23(26)19-27-29(35)32(2)30(38-27)31-25-8-5-7-24(18-25)28(34)33-14-16-36-17-15-33/h3-13,18-19H,14-17,20H2,1-2H3/b27-19+,31-30+
• InChIKey: VBURJMPAHCYJIA-VDHWCBMGSA-N
• XLogP: 5.28
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (CID 126176672) is (5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is Cc1ccc(COc2ccccc2/C=C2/S/C(=N/c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1.

What is the InChIKey of (5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The InChIKey is VBURJMPAHCYJIA-VDHWCBMGSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-21-10-12-22(13-11-21)20-37-26-9-4-3-6-23(26)19-27-29(35)32(2)30(38-27)31-25-8-5-7-24(18-25)28(34)33-14-16-36-17-15-33/h3-13,18-19H,14-17,20H2,1-2H3/b27-19+,31-30+.

What are the key properties of (5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

(5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 527.65 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-methyl-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126176672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).