2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C21H18FN3OS — CID 3411461

IUPAC2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(N2CCCC2)c(F)cc1C=c1sc2nc3ccccc3n2c1=O
InChIInChI=1S/C21H18FN3OS/c1-13-10-18(24-8-4-5-9-24)15(22)11-14(13)12-19-20(26)25-17-7-3-2-6-16(17)23-21(25)27-19/h2-3,6-7,10-12H,4-5,8-9H2,1H3
InChIKeyBMRLCJGDERTTDV-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.50
Rot. Bonds2

About 2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 3411461) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID3411461
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(N2CCCC2)c(F)cc1C=c1sc2nc3ccccc3n2c1=O
InChIInChI=1S/C21H18FN3OS/c1-13-10-18(24-8-4-5-9-24)15(22)11-14(13)12-19-20(26)25-17-7-3-2-6-16(17)23-21(25)27-19/h2-3,6-7,10-12H,4-5,8-9H2,1H3
InChIKeyBMRLCJGDERTTDV-UHFFFAOYSA-N
XLogP3.50
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1277593
(2Z)-2-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124546854
(2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 132669413
(2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124546777
(2Z)-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 684666
2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889151
(2Z)-2-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124538123
(2E)-6,7-dimethyl-2-[(2,4,5-trimethylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 744064
2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1363072
(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124630948
2-[(2-chlorophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 803117
2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 612337

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 3411461) is 2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc(N2CCCC2)c(F)cc1C=c1sc2nc3ccccc3n2c1=O.
What is the InChIKey of 2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is BMRLCJGDERTTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-13-10-18(24-8-4-5-9-24)15(22)11-14(13)12-19-20(26)25-17-7-3-2-6-16(17)23-21(25)27-19/h2-3,6-7,10-12H,4-5,8-9H2,1H3.
What are the key properties of 2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 379.46 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 3411461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).