3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one

C24H15FN2O3S — CID 132822126

IUPAC3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccccc2C(O)C1c1c(-c2ccc(F)cc2)nc2sc3ccccc3n12
InChIInChI=1S/C24H15FN2O3S/c25-14-11-9-13(10-12-14)20-21(27-16-6-2-4-8-18(16)31-24(27)26-20)19-22(28)15-5-1-3-7-17(15)30-23(19)29/h1-12,19,22,28H
InChIKeyOFIWPTKLGCFOII-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.09
Rot. Bonds2

About 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one

3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one (PubChem CID 132822126) has the molecular formula C24H15FN2O3S and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one
PubChem CID132822126
Molecular FormulaC24H15FN2O3S
Molecular Weight430.46 g/mol
Exact Mass430.08
IUPAC Name3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccccc2C(O)C1c1c(-c2ccc(F)cc2)nc2sc3ccccc3n12
InChIInChI=1S/C24H15FN2O3S/c25-14-11-9-13(10-12-14)20-21(27-16-6-2-4-8-18(16)31-24(27)26-20)19-22(28)15-5-1-3-7-17(15)30-23(19)29/h1-12,19,22,28H
InChIKeyOFIWPTKLGCFOII-UHFFFAOYSA-N
XLogP5.09
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one?
The IUPAC name of 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one (CID 132822126) is 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one is O=C1Oc2ccccc2C(O)C1c1c(-c2ccc(F)cc2)nc2sc3ccccc3n12.
What is the InChIKey of 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one?
The InChIKey is OFIWPTKLGCFOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN2O3S/c25-14-11-9-13(10-12-14)20-21(27-16-6-2-4-8-18(16)31-24(27)26-20)19-22(28)15-5-1-3-7-17(15)30-23(19)29/h1-12,19,22,28H.
What are the key properties of 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one?
3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one has a molecular weight of 430.46 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-4-hydroxy-3,4-dihydrochromen-2-one is sourced from PubChem (CID 132822126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).