(5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C25H20IN3O4S — CID 137021300

About (5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137021300) has the molecular formula C25H20IN3O4S and a molecular weight of 585.42 g/mol. Its IUPAC name is (5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137021300
• Molecular Formula: C25H20IN3O4S
• Molecular Weight: 585.42 g/mol
• Exact Mass: 585.02
• IUPAC Name: (5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(I)c3)S2)cc1
• InChI: InChI=1S/C25H20IN3O4S/c1-2-16-3-8-19(9-4-16)27-25-28-24(30)23(34-25)14-18-7-12-22(21(26)13-18)33-15-17-5-10-20(11-6-17)29(31)32/h3-14H,2,15H2,1H3,(H,27,28,30)/b23-14-
• InChIKey: KMMSGIMOTYZRHW-UCQKPKSFSA-N
• XLogP: 6.23
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.42
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137021300) is (5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(I)c3)S2)cc1.

What is the InChIKey of (5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is KMMSGIMOTYZRHW-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H20IN3O4S/c1-2-16-3-8-19(9-4-16)27-25-28-24(30)23(34-25)14-18-7-12-22(21(26)13-18)33-15-17-5-10-20(11-6-17)29(31)32/h3-14H,2,15H2,1H3,(H,27,28,30)/b23-14-.

What are the key properties of (5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 585.42 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-ethylphenyl)imino-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137021300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).