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

C30H28N4O6S — CID 126167414

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

(5E)-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126167414) has the molecular formula C30H28N4O6S and a molecular weight of 572.64 g/mol. Its IUPAC name is (5E)-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126167414
• Molecular Formula: C30H28N4O6S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.17
• IUPAC Name: (5E)-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S/C1=N/c1cccc(C(=O)N2CCOCC2)c1
• InChI: InChI=1S/C30H28N4O6S/c1-2-33-29(36)27(18-21-8-12-26(13-9-21)40-20-22-6-10-25(11-7-22)34(37)38)41-30(33)31-24-5-3-4-23(19-24)28(35)32-14-16-39-17-15-32/h3-13,18-19H,2,14-17,20H2,1H3/b27-18+,31-30+
• InChIKey: WVCRQHPWBLACQM-SUORVCCOSA-N
• XLogP: 5.27
• TPSA: 114.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126167414) is (5E)-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S/C1=N/c1cccc(C(=O)N2CCOCC2)c1.

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

The InChIKey is WVCRQHPWBLACQM-SUORVCCOSA-N. The full InChI is InChI=1S/C30H28N4O6S/c1-2-33-29(36)27(18-21-8-12-26(13-9-21)40-20-22-6-10-25(11-7-22)34(37)38)41-30(33)31-24-5-3-4-23(19-24)28(35)32-14-16-39-17-15-32/h3-13,18-19H,2,14-17,20H2,1H3/b27-18+,31-30+.

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

(5E)-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 572.64 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126167414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).