(2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C25H17I3N2O2S — CID 126397194

About (2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 126397194) has the molecular formula C25H17I3N2O2S and a molecular weight of 790.20 g/mol. Its IUPAC name is (2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: (2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 126397194
• Molecular Formula: C25H17I3N2O2S
• Molecular Weight: 790.20 g/mol
• Exact Mass: 789.81
• IUPAC Name: (2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: Cc1cc2nc3s/c(=C\c4cc(I)c(OCc5ccc(I)cc5)c(I)c4)c(=O)n3c2cc1C
• InChI: InChI=1S/C25H17I3N2O2S/c1-13-7-20-21(8-14(13)2)30-24(31)22(33-25(30)29-20)11-16-9-18(27)23(19(28)10-16)32-12-15-3-5-17(26)6-4-15/h3-11H,12H2,1-2H3/b22-11-
• InChIKey: NCIUSJCJWHOATQ-JJFYIABZSA-N
• XLogP: 6.47
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.20
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of (2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 126397194) is (2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for (2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for (2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc2nc3s/c(=C\c4cc(I)c(OCc5ccc(I)cc5)c(I)c4)c(=O)n3c2cc1C.

What is the InChIKey of (2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is NCIUSJCJWHOATQ-JJFYIABZSA-N. The full InChI is InChI=1S/C25H17I3N2O2S/c1-13-7-20-21(8-14(13)2)30-24(31)22(33-25(30)29-20)11-16-9-18(27)23(19(28)10-16)32-12-15-3-5-17(26)6-4-15/h3-11H,12H2,1-2H3/b22-11-.

What are the key properties of (2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

(2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 790.20 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 126397194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).