[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C18H22N2O4S — CID 8600604

IUPAC[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCNC(=O)[C@@H](C)OC(=O)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C18H22N2O4S/c1-3-19-16(22)12(2)24-17(23)14-11-25-18(10-9-15(21)20(14)18)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3,(H,19,22)/t12-,14-,18-/m1/s1
InChIKeyKNEONROQQQMCAG-RVZJWNSFSA-N
MW362.45 g/mol
LogP1.64
Rot. Bonds5

About [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 8600604) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID8600604
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCNC(=O)[C@@H](C)OC(=O)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C18H22N2O4S/c1-3-19-16(22)12(2)24-17(23)14-11-25-18(10-9-15(21)20(14)18)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3,(H,19,22)/t12-,14-,18-/m1/s1
InChIKeyKNEONROQQQMCAG-RVZJWNSFSA-N
XLogP1.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979177
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8987240
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8987246
[(1S)-1-(2-chlorophenyl)ethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979566
[2-oxo-2-(propylamino)ethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979065
2-oxopropyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979334
[2-(dimethylamino)-2-oxoethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978944
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 100887218
[2-(2-methoxyethylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979015
(2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979281
[(2R)-1-anilino-1-oxopropan-2-yl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822820
(3S,7aS)-N-(4-ethoxyphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8745721

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 8600604) is [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CCNC(=O)[C@@H](C)OC(=O)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12.
What is the InChIKey of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is KNEONROQQQMCAG-RVZJWNSFSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-3-19-16(22)12(2)24-17(23)14-11-25-18(10-9-15(21)20(14)18)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3,(H,19,22)/t12-,14-,18-/m1/s1.
What are the key properties of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 8600604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).