2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C16H17FN2OS — CID 57364209

IUPAC2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=C1C(=Cc2ccccc2F)SC2NC3CCCCC3N12
InChIInChI=1S/C16H17FN2OS/c17-11-6-2-1-5-10(11)9-14-15(20)19-13-8-4-3-7-12(13)18-16(19)21-14/h1-2,5-6,9,12-13,16,18H,3-4,7-8H2
InChIKeyMOTSWSBCNFLRAN-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.94
Rot. Bonds1

About 2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 57364209) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID57364209
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=C1C(=Cc2ccccc2F)SC2NC3CCCCC3N12
InChIInChI=1S/C16H17FN2OS/c17-11-6-2-1-5-10(11)9-14-15(20)19-13-8-4-3-7-12(13)18-16(19)21-14/h1-2,5-6,9,12-13,16,18H,3-4,7-8H2
InChIKeyMOTSWSBCNFLRAN-UHFFFAOYSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 57364209) is 2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=C1C(=Cc2ccccc2F)SC2NC3CCCCC3N12.
What is the InChIKey of 2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is MOTSWSBCNFLRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c17-11-6-2-1-5-10(11)9-14-15(20)19-13-8-4-3-7-12(13)18-16(19)21-14/h1-2,5-6,9,12-13,16,18H,3-4,7-8H2.
What are the key properties of 2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 304.39 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylidene]-3a,4,4a,5,6,7,8,8a-octahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 57364209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).