(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one

C17H12FN3OS — CID 135569728

IUPAC(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1c1ccc(F)cc1
InChIInChI=1S/C17H12FN3OS/c18-10-5-7-11(8-6-10)21-15(22)9-12(16(21)19)17-20-13-3-1-2-4-14(13)23-17/h1-8,19-20H,9H2/b17-12+,19-16-
InChIKeyRAIMAQJUKVENAA-MDGSOCKDSA-N
MW325.37 g/mol
LogP3.97
Rot. Bonds1

About (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one

(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one (PubChem CID 135569728) has the molecular formula C17H12FN3OS and a molecular weight of 325.37 g/mol. Its IUPAC name is (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one
PubChem CID135569728
Molecular FormulaC17H12FN3OS
Molecular Weight325.37 g/mol
Exact Mass325.07
IUPAC Name(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1c1ccc(F)cc1
InChIInChI=1S/C17H12FN3OS/c18-10-5-7-11(8-6-10)21-15(22)9-12(16(21)19)17-20-13-3-1-2-4-14(13)23-17/h1-8,19-20H,9H2/b17-12+,19-16-
InChIKeyRAIMAQJUKVENAA-MDGSOCKDSA-N
XLogP3.97
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one?
The IUPAC name of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one (CID 135569728) is (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one.
What is the SMILES notation for (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one?
The canonical SMILES for (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one is [H]/N=C1C(=C2\Nc3ccccc3S2)/CC(=O)N/1c1ccc(F)cc1.
What is the InChIKey of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one?
The InChIKey is RAIMAQJUKVENAA-MDGSOCKDSA-N. The full InChI is InChI=1S/C17H12FN3OS/c18-10-5-7-11(8-6-10)21-15(22)9-12(16(21)19)17-20-13-3-1-2-4-14(13)23-17/h1-8,19-20H,9H2/b17-12+,19-16-.
What are the key properties of (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one?
(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one has a molecular weight of 325.37 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3H-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)-5-iminopyrrolidin-2-one is sourced from PubChem (CID 135569728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).