ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate

C12H11FN2O2S — CID 70057401

IUPACethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCCOC(=O)N1C=CN2c3cc(F)ccc3SC12
InChIInChI=1S/C12H11FN2O2S/c1-2-17-12(16)15-6-5-14-9-7-8(13)3-4-10(9)18-11(14)15/h3-7,11H,2H2,1H3
InChIKeyCRKJRWANDYRPTC-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.96
Rot. Bonds1

About ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate

ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate (PubChem CID 70057401) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate
PubChem CID70057401
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Nameethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCCOC(=O)N1C=CN2c3cc(F)ccc3SC12
InChIInChI=1S/C12H11FN2O2S/c1-2-17-12(16)15-6-5-14-9-7-8(13)3-4-10(9)18-11(14)15/h3-7,11H,2H2,1H3
InChIKeyCRKJRWANDYRPTC-UHFFFAOYSA-N
XLogP2.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate?
The IUPAC name of ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate (CID 70057401) is ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate?
The canonical SMILES for ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate is CCOC(=O)N1C=CN2c3cc(F)ccc3SC12.
What is the InChIKey of ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate?
The InChIKey is CRKJRWANDYRPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-2-17-12(16)15-6-5-14-9-7-8(13)3-4-10(9)18-11(14)15/h3-7,11H,2H2,1H3.
What are the key properties of ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate?
ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate is sourced from PubChem (CID 70057401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).