6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one

C18H8BrFN2O2S — CID 1119398

IUPAC6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1cn2c(n1)sc1cc(F)ccc12
InChIInChI=1S/C18H8BrFN2O2S/c19-10-1-4-15-9(5-10)6-12(17(23)24-15)13-8-22-14-3-2-11(20)7-16(14)25-18(22)21-13/h1-8H
InChIKeyLYOFYYCHKIWOKS-UHFFFAOYSA-N
MW415.24 g/mol
LogP5.22
Rot. Bonds1

About 6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one

6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one (PubChem CID 1119398) has the molecular formula C18H8BrFN2O2S and a molecular weight of 415.24 g/mol. Its IUPAC name is 6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one
PubChem CID1119398
Molecular FormulaC18H8BrFN2O2S
Molecular Weight415.24 g/mol
Exact Mass413.95
IUPAC Name6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1cn2c(n1)sc1cc(F)ccc12
InChIInChI=1S/C18H8BrFN2O2S/c19-10-1-4-15-9(5-10)6-12(17(23)24-15)13-8-22-14-3-2-11(20)7-16(14)25-18(22)21-13/h1-8H
InChIKeyLYOFYYCHKIWOKS-UHFFFAOYSA-N
XLogP5.22
TPSA47.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.24
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one?
The IUPAC name of 6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one (CID 1119398) is 6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one.
What is the SMILES notation for 6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one?
The canonical SMILES for 6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one is O=c1oc2ccc(Br)cc2cc1-c1cn2c(n1)sc1cc(F)ccc12.
What is the InChIKey of 6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one?
The InChIKey is LYOFYYCHKIWOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8BrFN2O2S/c19-10-1-4-15-9(5-10)6-12(17(23)24-15)13-8-22-14-3-2-11(20)7-16(14)25-18(22)21-13/h1-8H.
What are the key properties of 6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one?
6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one has a molecular weight of 415.24 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one is sourced from PubChem (CID 1119398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).