[(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

C18H21N3O5S — CID 8950947

IUPAC[(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
SMILESC[C@H](OC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-11(15(23)19-20-16(24)12-6-4-3-5-7-12)26-17(25)13-10-27-18(2)9-8-14(22)21(13)18/h3-7,11,13H,8-10H2,1-2H3,(H,19,23)(H,20,24)/t11-,13-,18-/m0/s1
InChIKeyFABKIYOEYHYLKR-FNFWKMNBSA-N
MW391.45 g/mol
LogP0.83
Rot. Bonds4

About [(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

[(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 (PubChem CID 8950947) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID8950947
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name[(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
SMILESC[C@H](OC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C18H21N3O5S/c1-11(15(23)19-20-16(24)12-6-4-3-5-7-12)26-17(25)13-10-27-18(2)9-8-14(22)21(13)18/h3-7,11,13H,8-10H2,1-2H3,(H,19,23)(H,20,24)/t11-,13-,18-/m0/s1
InChIKeyFABKIYOEYHYLKR-FNFWKMNBSA-N
XLogP0.83
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](OC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is FABKIYOEYHYLKR-FNFWKMNBSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-11(15(23)19-20-16(24)12-6-4-3-5-7-12)26-17(25)13-10-27-18(2)9-8-14(22)21(13)18/h3-7,11,13H,8-10H2,1-2H3,(H,19,23)(H,20,24)/t11-,13-,18-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 391.45 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 8950947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).