(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C24H15Cl2IN2O3S — CID 5286989

About (2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 5286989) has the molecular formula C24H15Cl2IN2O3S and a molecular weight of 609.27 g/mol. Its IUPAC name is (2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: (2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 5286989
• Molecular Formula: C24H15Cl2IN2O3S
• Molecular Weight: 609.27 g/mol
• Exact Mass: 607.92
• IUPAC Name: (2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H15Cl2IN2O3S/c1-31-20-9-13(8-17(27)22(20)32-12-14-6-7-15(25)11-16(14)26)10-21-23(30)29-19-5-3-2-4-18(19)28-24(29)33-21/h2-11H,12H2,1H3/b21-10+
• InChIKey: IZWSXRJUJJUOQT-UFFVCSGVSA-N
• XLogP: 5.96
• TPSA: 52.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.27
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of (2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 5286989) is (2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for (2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for (2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is IZWSXRJUJJUOQT-UFFVCSGVSA-N. The full InChI is InChI=1S/C24H15Cl2IN2O3S/c1-31-20-9-13(8-17(27)22(20)32-12-14-6-7-15(25)11-16(14)26)10-21-23(30)29-19-5-3-2-4-18(19)28-24(29)33-21/h2-11H,12H2,1H3/b21-10+.

What are the key properties of (2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 609.27 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 5286989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).