ethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride

C17H22ClN3O2S — CID 139804029

IUPACethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride
SMILESCCOC(=O)CNc1ccc2c(c1)sc1nc(C(C)(C)C)cn12.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-5-22-15(21)9-18-11-6-7-12-13(8-11)23-16-19-14(10-20(12)16)17(2,3)4;/h6-8,10,18H,5,9H2,1-4H3;1H
InChIKeyKTPDLDSHQNEIMC-UHFFFAOYSA-N
MW367.90 g/mol
LogP4.24
Rot. Bonds4

About ethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride

ethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride (PubChem CID 139804029) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is ethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride
PubChem CID139804029
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Nameethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride
SMILESCCOC(=O)CNc1ccc2c(c1)sc1nc(C(C)(C)C)cn12.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-5-22-15(21)9-18-11-6-7-12-13(8-11)23-16-19-14(10-20(12)16)17(2,3)4;/h6-8,10,18H,5,9H2,1-4H3;1H
InChIKeyKTPDLDSHQNEIMC-UHFFFAOYSA-N
XLogP4.24
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride (CID 139804029) is ethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride is CCOC(=O)CNc1ccc2c(c1)sc1nc(C(C)(C)C)cn12.Cl.
What is the InChIKey of ethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride?
The InChIKey is KTPDLDSHQNEIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.ClH/c1-5-22-15(21)9-18-11-6-7-12-13(8-11)23-16-19-14(10-20(12)16)17(2,3)4;/h6-8,10,18H,5,9H2,1-4H3;1H.
What are the key properties of ethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride?
ethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride has a molecular weight of 367.90 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride is sourced from PubChem (CID 139804029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).