1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione

C23H13FN2O2S — CID 177498150

IUPAC1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)c1c(-c2ccc(F)cc2)nc2sc3ccccc3n12)c1ccccc1
InChIInChI=1S/C23H13FN2O2S/c24-16-12-10-14(11-13-16)19-20(22(28)21(27)15-6-2-1-3-7-15)26-17-8-4-5-9-18(17)29-23(26)25-19/h1-13H
InChIKeyWKICSWPNDFXJJK-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.42
Rot. Bonds4

About 1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione

1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione (PubChem CID 177498150) has the molecular formula C23H13FN2O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione
PubChem CID177498150
Molecular FormulaC23H13FN2O2S
Molecular Weight400.43 g/mol
Exact Mass400.07
IUPAC Name1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)c1c(-c2ccc(F)cc2)nc2sc3ccccc3n12)c1ccccc1
InChIInChI=1S/C23H13FN2O2S/c24-16-12-10-14(11-13-16)19-20(22(28)21(27)15-6-2-1-3-7-15)26-17-8-4-5-9-18(17)29-23(26)25-19/h1-13H
InChIKeyWKICSWPNDFXJJK-UHFFFAOYSA-N
XLogP5.42
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enamide
CID 170877242
(E)-3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate
CID 6197804
1-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7016718
4-(1-bromoimidazo[2,1-b][1,3]benzothiazol-2-yl)phenol
CID 12831516
[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methanol
CID 15580444
N-[(2-phenylimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]pyridine-3-carboxamide
CID 67625173
2-hydroxy-3-phenylpyrimido[2,1-b][1,3]benzothiazol-4-one
CID 135418971
2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 163394893
1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidine-4-carboxylic acid
CID 2759641
[2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-phenylmethanone
CID 134851224
2-(4-ethoxyphenyl)-1-methylimidazo[2,1-b][1,3]benzothiazole
CID 19209596
ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate
CID 12831515

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione?
The IUPAC name of 1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione (CID 177498150) is 1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione?
The canonical SMILES for 1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione is O=C(C(=O)c1c(-c2ccc(F)cc2)nc2sc3ccccc3n12)c1ccccc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione?
The InChIKey is WKICSWPNDFXJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13FN2O2S/c24-16-12-10-14(11-13-16)19-20(22(28)21(27)15-6-2-1-3-7-15)26-17-8-4-5-9-18(17)29-23(26)25-19/h1-13H.
What are the key properties of 1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione?
1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione has a molecular weight of 400.43 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 177498150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).