[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C18H20N2O6S — CID 7823271

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)NCc1ccc3c(c1)OCO3)CS2
InChIInChI=1S/C18H20N2O6S/c1-18-5-4-16(22)20(18)12(9-27-18)17(23)24-8-15(21)19-7-11-2-3-13-14(6-11)26-10-25-13/h2-3,6,12H,4-5,7-10H2,1H3,(H,19,21)/t12-,18-/m0/s1
InChIKeyMJEPDFKPTIAFFI-SGTLLEGYSA-N
MW392.43 g/mol
LogP1.03
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7823271) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7823271
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)NCc1ccc3c(c1)OCO3)CS2
InChIInChI=1S/C18H20N2O6S/c1-18-5-4-16(22)20(18)12(9-27-18)17(23)24-8-15(21)19-7-11-2-3-13-14(6-11)26-10-25-13/h2-3,6,12H,4-5,7-10H2,1H3,(H,19,21)/t12-,18-/m0/s1
InChIKeyMJEPDFKPTIAFFI-SGTLLEGYSA-N
XLogP1.03
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822666
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822386
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822497
[2-oxo-2-(2-phenylethylamino)ethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823342
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581158
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581109
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581110
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822782
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823172
[2-(3-acetamidoanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822406
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823116
[2-(4-methoxyanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823179

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7823271) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is C[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)NCc1ccc3c(c1)OCO3)CS2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is MJEPDFKPTIAFFI-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-18-5-4-16(22)20(18)12(9-27-18)17(23)24-8-15(21)19-7-11-2-3-13-14(6-11)26-10-25-13/h2-3,6,12H,4-5,7-10H2,1H3,(H,19,21)/t12-,18-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7823271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).