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

C30H28ClN3O4S — CID 126182150

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

(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 126182150) has the molecular formula C30H28ClN3O4S and a molecular weight of 562.09 g/mol. Its IUPAC name is (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 126182150
• Molecular Formula: C30H28ClN3O4S
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.15
• IUPAC Name: (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S/C1=N/c1cccc(C(=O)N2CCOCC2)c1
• InChI: InChI=1S/C30H28ClN3O4S/c1-2-34-29(36)27(19-22-6-3-4-9-26(22)38-20-21-10-12-24(31)13-11-21)39-30(34)32-25-8-5-7-23(18-25)28(35)33-14-16-37-17-15-33/h3-13,18-19H,2,14-17,20H2,1H3/b27-19+,32-30+
• InChIKey: WGHGPHDPXAJXKW-VRACRKMDSA-N
• XLogP: 6.02
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	6.02
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)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one (CID 126182150) is (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S/C1=N/c1cccc(C(=O)N2CCOCC2)c1.

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

The InChIKey is WGHGPHDPXAJXKW-VRACRKMDSA-N. The full InChI is InChI=1S/C30H28ClN3O4S/c1-2-34-29(36)27(19-22-6-3-4-9-26(22)38-20-21-10-12-24(31)13-11-21)39-30(34)32-25-8-5-7-23(18-25)28(35)33-14-16-37-17-15-33/h3-13,18-19H,2,14-17,20H2,1H3/b27-19+,32-30+.

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

(5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 562.09 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126182150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).