6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate

C10H7FN2O3S — CID 44717192

IUPAC6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate
SMILESO.O=C(O)c1cn2c(n1)sc1cc(F)ccc12
InChIInChI=1S/C10H5FN2O2S.H2O/c11-5-1-2-7-8(3-5)16-10-12-6(9(14)15)4-13(7)10;/h1-4H,(H,14,15);1H2
InChIKeyGELMDQDZZRDPOL-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.56
Rot. Bonds1

About 6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate

6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate (PubChem CID 44717192) has the molecular formula C10H7FN2O3S and a molecular weight of 254.24 g/mol. Its IUPAC name is 6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate
PubChem CID44717192
Molecular FormulaC10H7FN2O3S
Molecular Weight254.24 g/mol
Exact Mass254.02
IUPAC Name6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate
SMILESO.O=C(O)c1cn2c(n1)sc1cc(F)ccc12
InChIInChI=1S/C10H5FN2O2S.H2O/c11-5-1-2-7-8(3-5)16-10-12-6(9(14)15)4-13(7)10;/h1-4H,(H,14,15);1H2
InChIKeyGELMDQDZZRDPOL-UHFFFAOYSA-N
XLogP1.56
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate?
The IUPAC name of 6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate (CID 44717192) is 6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate.
What is the SMILES notation for 6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate?
The canonical SMILES for 6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate is O.O=C(O)c1cn2c(n1)sc1cc(F)ccc12.
What is the InChIKey of 6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate?
The InChIKey is GELMDQDZZRDPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5FN2O2S.H2O/c11-5-1-2-7-8(3-5)16-10-12-6(9(14)15)4-13(7)10;/h1-4H,(H,14,15);1H2.
What are the key properties of 6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate?
6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate has a molecular weight of 254.24 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid;hydrate is sourced from PubChem (CID 44717192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).