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

C23H14FN3O4S — CID 5350780

IUPAC(2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)sc2nc3ccccc3n12
InChIInChI=1S/C23H14FN3O4S/c24-17-6-2-1-5-14(17)13-31-20-10-9-16(27(29)30)11-15(20)12-21-22(28)26-19-8-4-3-7-18(19)25-23(26)32-21/h1-12H,13H2/b21-12-
InChIKeyPERFJDOKROCXLS-MTJSOVHGSA-N
MW447.45 g/mol
LogP4.08
Rot. Bonds5

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

(2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 5350780) has the molecular formula C23H14FN3O4S and a molecular weight of 447.45 g/mol. Its IUPAC name is (2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID5350780
Molecular FormulaC23H14FN3O4S
Molecular Weight447.45 g/mol
Exact Mass447.07
IUPAC Name(2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)sc2nc3ccccc3n12
InChIInChI=1S/C23H14FN3O4S/c24-17-6-2-1-5-14(17)13-31-20-10-9-16(27(29)30)11-15(20)12-21-22(28)26-19-8-4-3-7-18(19)25-23(26)32-21/h1-12H,13H2/b21-12-
InChIKeyPERFJDOKROCXLS-MTJSOVHGSA-N
XLogP4.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3094586
2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6738055
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1006631
(2Z)-2-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2205771
(2E)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2270861
2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23881470
(2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 50871821
2-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3742907
(2Z)-2-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124585898
2-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23884567
(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124630948
2-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2904609

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 5350780) is (2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1/c(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)sc2nc3ccccc3n12.
What is the InChIKey of (2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is PERFJDOKROCXLS-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H14FN3O4S/c24-17-6-2-1-5-14(17)13-31-20-10-9-16(27(29)30)11-15(20)12-21-22(28)26-19-8-4-3-7-18(19)25-23(26)32-21/h1-12H,13H2/b21-12-.
What are the key properties of (2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 447.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 5350780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).