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

C18H17N3O5S — CID 8817125

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESC[C@H](OC(=O)Cc1cn2ccsc2n1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O5S/c1-11(26-16(22)7-13-9-21-4-5-27-18(21)20-13)17(23)19-8-12-2-3-14-15(6-12)25-10-24-14/h2-6,9,11H,7-8,10H2,1H3,(H,19,23)/t11-/m0/s1
InChIKeyKKKFWCJPEYIEFX-NSHDSACASA-N
MW387.42 g/mol
LogP1.92
Rot. Bonds6

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

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (PubChem CID 8817125) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
PubChem CID8817125
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESC[C@H](OC(=O)Cc1cn2ccsc2n1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O5S/c1-11(26-16(22)7-13-9-21-4-5-27-18(21)20-13)17(23)19-8-12-2-3-14-15(6-12)25-10-24-14/h2-6,9,11H,7-8,10H2,1H3,(H,19,23)/t11-/m0/s1
InChIKeyKKKFWCJPEYIEFX-NSHDSACASA-N
XLogP1.92
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8817022
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 2999117
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8817220
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654505
1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea
CID 71942654
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 8817382
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984254
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632990
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (CID 8817125) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is C[C@H](OC(=O)Cc1cn2ccsc2n1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The InChIKey is KKKFWCJPEYIEFX-NSHDSACASA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-11(26-16(22)7-13-9-21-4-5-27-18(21)20-13)17(23)19-8-12-2-3-14-15(6-12)25-10-24-14/h2-6,9,11H,7-8,10H2,1H3,(H,19,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate has a molecular weight of 387.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is sourced from PubChem (CID 8817125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).