(5Z)-2-(4-chlorophenyl)imino-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one

C26H20ClI2N3O4S — CID 126093905

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

(5Z)-2-(4-chlorophenyl)imino-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126093905) has the molecular formula C26H20ClI2N3O4S and a molecular weight of 759.79 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 126093905
• Molecular Formula: C26H20ClI2N3O4S
• Molecular Weight: 759.79 g/mol
• Exact Mass: 758.90
• IUPAC Name: (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C26H20ClI2N3O4S/c1-2-11-31-25(33)23(37-26(31)30-19-7-5-18(27)6-8-19)14-17-12-21(28)24(22(29)13-17)36-15-16-3-9-20(10-4-16)32(34)35/h3-10,12-14H,2,11,15H2,1H3/b23-14-,30-26+
• InChIKey: BNNMNZSFAVRUNX-QRBRLQOQSA-N
• XLogP: 8.05
• TPSA: 85.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.79
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
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-chlorophenyl)imino-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one (CID 126093905) is (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)S/C1=N/c1ccc(Cl)cc1.

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

The InChIKey is BNNMNZSFAVRUNX-QRBRLQOQSA-N. The full InChI is InChI=1S/C26H20ClI2N3O4S/c1-2-11-31-25(33)23(37-26(31)30-19-7-5-18(27)6-8-19)14-17-12-21(28)24(22(29)13-17)36-15-16-3-9-20(10-4-16)32(34)35/h3-10,12-14H,2,11,15H2,1H3/b23-14-,30-26+.

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

(5Z)-2-(4-chlorophenyl)imino-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 759.79 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126093905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).