(2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C23H13Cl2N3O4S — CID 124631443

About (2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 124631443) has the molecular formula C23H13Cl2N3O4S and a molecular weight of 498.35 g/mol. Its IUPAC name is (2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: (2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 124631443
• Molecular Formula: C23H13Cl2N3O4S
• Molecular Weight: 498.35 g/mol
• Exact Mass: 497.00
• IUPAC Name: (2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: O=c1/c(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)sc2nc3ccccc3n12
• InChI: InChI=1S/C23H13Cl2N3O4S/c24-16-9-14(10-17(25)21(16)32-12-13-5-7-15(8-6-13)28(30)31)11-20-22(29)27-19-4-2-1-3-18(19)26-23(27)33-20/h1-11H,12H2/b20-11-
• InChIKey: RVNOHXOCWOLWAO-JAIQZWGSSA-N
• XLogP: 5.25
• TPSA: 86.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.35
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of (2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 124631443) is (2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for (2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for (2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1/c(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)sc2nc3ccccc3n12.

What is the InChIKey of (2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is RVNOHXOCWOLWAO-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H13Cl2N3O4S/c24-16-9-14(10-17(25)21(16)32-12-13-5-7-15(8-6-13)28(30)31)11-20-22(29)27-19-4-2-1-3-18(19)26-23(27)33-20/h1-11H,12H2/b20-11-.

What are the key properties of (2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

(2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 498.35 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 124631443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).