[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C18H19N3O4S — CID 124826163

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H19N3O4S/c1-11(16(23)20-13-5-3-12(9-19)4-6-13)25-17(24)14-10-26-18(2)8-7-15(22)21(14)18/h3-6,11,14H,7-8,10H2,1-2H3,(H,20,23)/t11-,14-,18+/m0/s1
InChIKeyHYVPZVGNJARTQT-KQYVJACZSA-N
MW373.43 g/mol
LogP1.88
Rot. Bonds4

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 124826163) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID124826163
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H19N3O4S/c1-11(16(23)20-13-5-3-12(9-19)4-6-13)25-17(24)14-10-26-18(2)8-7-15(22)21(14)18/h3-6,11,14H,7-8,10H2,1-2H3,(H,20,23)/t11-,14-,18+/m0/s1
InChIKeyHYVPZVGNJARTQT-KQYVJACZSA-N
XLogP1.88
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822890
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822876
[(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
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 124738300
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8542036
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822930
[(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
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822355
[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8541162
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8541022
[(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822860
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8950947

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 124826163) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is C[C@H](OC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is HYVPZVGNJARTQT-KQYVJACZSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-11(16(23)20-13-5-3-12(9-19)4-6-13)25-17(24)14-10-26-18(2)8-7-15(22)21(14)18/h3-6,11,14H,7-8,10H2,1-2H3,(H,20,23)/t11-,14-,18+/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 124826163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).