N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C20H16IN3O6S — CID 126031375

About N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 126031375) has the molecular formula C20H16IN3O6S and a molecular weight of 553.33 g/mol. Its IUPAC name is N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
• PubChem CID: 126031375
• Molecular Formula: C20H16IN3O6S
• Molecular Weight: 553.33 g/mol
• Exact Mass: 552.98
• IUPAC Name: N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
• SMILES: COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H16IN3O6S/c1-11(25)22-20-23-19(26)17(31-20)9-13-7-15(21)18(16(8-13)29-2)30-10-12-3-5-14(6-4-12)24(27)28/h3-9H,10H2,1-2H3,(H,22,23,25,26)/b17-9-
• InChIKey: HKVKXSXGADMWAP-MFOYZWKCSA-N
• XLogP: 3.89
• TPSA: 120.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.33
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', '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 N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 126031375) is N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

The InChIKey is HKVKXSXGADMWAP-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H16IN3O6S/c1-11(25)22-20-23-19(26)17(31-20)9-13-7-15(21)18(16(8-13)29-2)30-10-12-3-5-14(6-4-12)24(27)28/h3-9H,10H2,1-2H3,(H,22,23,25,26)/b17-9-.

What are the key properties of N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?

N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 553.33 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 126031375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).