benzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate

C17H12N2O2S — CID 14067634

IUPACbenzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cn2c(n1)sc1ccccc12
InChIInChI=1S/C17H12N2O2S/c20-16(21-11-12-6-2-1-3-7-12)13-10-19-14-8-4-5-9-15(14)22-17(19)18-13/h1-10H,11H2
InChIKeyATAOAUCTYSKTIQ-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.91
Rot. Bonds3

About benzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate

benzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate (PubChem CID 14067634) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is benzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate.

Molecular Properties

Compound Namebenzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
PubChem CID14067634
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Namebenzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cn2c(n1)sc1ccccc12
InChIInChI=1S/C17H12N2O2S/c20-16(21-11-12-6-2-1-3-7-12)13-10-19-14-8-4-5-9-15(14)22-17(19)18-13/h1-10H,11H2
InChIKeyATAOAUCTYSKTIQ-UHFFFAOYSA-N
XLogP3.91
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Imidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid
CID 326107
Ethyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 1480574
Methyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 14067629
Propyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 14067630
Propan-2-yl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 14067631
Ethyl 6-ethylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 14067620
2-[[1-(3,4-Difluorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700977
2-[[1-(2,4-Difluorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 156700979
Imidazo[2,1-b]benzothiazole-3-carboxylic acid ethyl ester
CID 10890197
Cyclohexyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 14067632
2-[[1-(4-Fluorophenyl)-2-imidazol-1-ylethoxy]methyl]-1,3-benzothiazole
CID 162643137
2-(p-Methoxycarbonylphenyl)imidazo[2,1-b]benzothiazole
CID 12926118

Frequently Asked Questions

What is the IUPAC name of benzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The IUPAC name of benzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate (CID 14067634) is benzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate.
What is the SMILES notation for benzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The canonical SMILES for benzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate is O=C(OCc1ccccc1)c1cn2c(n1)sc1ccccc12.
What is the InChIKey of benzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The InChIKey is ATAOAUCTYSKTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c20-16(21-11-12-6-2-1-3-7-12)13-10-19-14-8-4-5-9-15(14)22-17(19)18-13/h1-10H,11H2.
What are the key properties of benzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
benzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate is sourced from PubChem (CID 14067634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).