2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C20H16FN3OS — CID 1277593

IUPAC2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1c(=Cc2ccc(N3CCCC3)c(F)c2)sc2nc3ccccc3n12
InChIInChI=1S/C20H16FN3OS/c21-14-11-13(7-8-16(14)23-9-3-4-10-23)12-18-19(25)24-17-6-2-1-5-15(17)22-20(24)26-18/h1-2,5-8,11-12H,3-4,9-10H2
InChIKeyRLZLUCFBTYEHOM-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.20
Rot. Bonds2

About 2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 1277593) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID1277593
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1c(=Cc2ccc(N3CCCC3)c(F)c2)sc2nc3ccccc3n12
InChIInChI=1S/C20H16FN3OS/c21-14-11-13(7-8-16(14)23-9-3-4-10-23)12-18-19(25)24-17-6-2-1-5-15(17)22-20(24)26-18/h1-2,5-8,11-12H,3-4,9-10H2
InChIKeyRLZLUCFBTYEHOM-UHFFFAOYSA-N
XLogP3.20
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 1277593) is 2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1c(=Cc2ccc(N3CCCC3)c(F)c2)sc2nc3ccccc3n12.
What is the InChIKey of 2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is RLZLUCFBTYEHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS/c21-14-11-13(7-8-16(14)23-9-3-4-10-23)12-18-19(25)24-17-6-2-1-5-15(17)22-20(24)26-18/h1-2,5-8,11-12H,3-4,9-10H2.
What are the key properties of 2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 365.43 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 1277593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).