ethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate

C18H14N2O2S — CID 691318

IUPACethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc1nc(-c3ccccc3)cn12
InChIInChI=1S/C18H14N2O2S/c1-2-22-17(21)13-8-9-15-16(10-13)23-18-19-14(11-20(15)18)12-6-4-3-5-7-12/h3-11H,2H2,1H3
InChIKeyMOBBXZWGNYONPU-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.39
Rot. Bonds3

About ethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate

ethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate (PubChem CID 691318) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate
PubChem CID691318
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Nameethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc1nc(-c3ccccc3)cn12
InChIInChI=1S/C18H14N2O2S/c1-2-22-17(21)13-8-9-15-16(10-13)23-18-19-14(11-20(15)18)12-6-4-3-5-7-12/h3-11H,2H2,1H3
InChIKeyMOBBXZWGNYONPU-UHFFFAOYSA-N
XLogP4.39
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate (CID 691318) is ethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)sc1nc(-c3ccccc3)cn12.
What is the InChIKey of ethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The InChIKey is MOBBXZWGNYONPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-2-22-17(21)13-8-9-15-16(10-13)23-18-19-14(11-20(15)18)12-6-4-3-5-7-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
ethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate is sourced from PubChem (CID 691318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).