ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate

C16H17N3O2S — CID 118971249

IUPACethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESCCOC(=O)c1cn2c(n1)sc1c(N3CCCC3)cccc12
InChIInChI=1S/C16H17N3O2S/c1-2-21-15(20)11-10-19-13-7-5-6-12(18-8-3-4-9-18)14(13)22-16(19)17-11/h5-7,10H,2-4,8-9H2,1H3
InChIKeyQJJJUIQXNHDNBO-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.33
Rot. Bonds3

About ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate

ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate (PubChem CID 118971249) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
PubChem CID118971249
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Nameethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESCCOC(=O)c1cn2c(n1)sc1c(N3CCCC3)cccc12
InChIInChI=1S/C16H17N3O2S/c1-2-21-15(20)11-10-19-13-7-5-6-12(18-8-3-4-9-18)14(13)22-16(19)17-11/h5-7,10H,2-4,8-9H2,1H3
InChIKeyQJJJUIQXNHDNBO-UHFFFAOYSA-N
XLogP3.33
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The IUPAC name of ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate (CID 118971249) is ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate is CCOC(=O)c1cn2c(n1)sc1c(N3CCCC3)cccc12.
What is the InChIKey of ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The InChIKey is QJJJUIQXNHDNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-2-21-15(20)11-10-19-13-7-5-6-12(18-8-3-4-9-18)14(13)22-16(19)17-11/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate is sourced from PubChem (CID 118971249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).