[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate

C17H15N3O5S — CID 2999117

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESO=C(COC(=O)Cc1cn2ccsc2n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O5S/c21-15(18-7-11-1-2-13-14(5-11)25-10-24-13)9-23-16(22)6-12-8-20-3-4-26-17(20)19-12/h1-5,8H,6-7,9-10H2,(H,18,21)
InChIKeyHGOWHDMTSCFXQJ-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.53
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (PubChem CID 2999117) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
PubChem CID2999117
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESO=C(COC(=O)Cc1cn2ccsc2n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O5S/c21-15(18-7-11-1-2-13-14(5-11)25-10-24-13)9-23-16(22)6-12-8-20-3-4-26-17(20)19-12/h1-5,8H,6-7,9-10H2,(H,18,21)
InChIKeyHGOWHDMTSCFXQJ-UHFFFAOYSA-N
XLogP1.53
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8817125
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8818035
1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea
CID 71942654
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
2-(1,3-benzodioxol-5-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide
CID 71938461
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 6031444
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
CID 55665431
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
[2-(3-ethylanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 4243740
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8816809

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (CID 2999117) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is O=C(COC(=O)Cc1cn2ccsc2n1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The InChIKey is HGOWHDMTSCFXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c21-15(18-7-11-1-2-13-14(5-11)25-10-24-13)9-23-16(22)6-12-8-20-3-4-26-17(20)19-12/h1-5,8H,6-7,9-10H2,(H,18,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate has a molecular weight of 373.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is sourced from PubChem (CID 2999117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).