[(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

C17H21N3O6S2 — CID 124738300

IUPAC[(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
SMILESC[C@H](OC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H21N3O6S2/c1-10(15(22)19-11-3-5-12(6-4-11)28(18,24)25)26-16(23)13-9-27-17(2)8-7-14(21)20(13)17/h3-6,10,13H,7-9H2,1-2H3,(H,19,22)(H2,18,24,25)/t10-,13-,17+/m0/s1
InChIKeyQSLACTRHCMPVEH-SIMVJXQJSA-N
MW427.50 g/mol
LogP0.66
Rot. Bonds5

About [(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

[(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 (PubChem CID 124738300) has the molecular formula C17H21N3O6S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124738300
Molecular FormulaC17H21N3O6S2
Molecular Weight427.50 g/mol
Exact Mass427.09
IUPAC Name[(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
SMILESC[C@H](OC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H21N3O6S2/c1-10(15(22)19-11-3-5-12(6-4-11)28(18,24)25)26-16(23)13-9-27-17(2)8-7-14(21)20(13)17/h3-6,10,13H,7-9H2,1-2H3,(H,19,22)(H2,18,24,25)/t10-,13-,17+/m0/s1
InChIKeyQSLACTRHCMPVEH-SIMVJXQJSA-N
XLogP0.66
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(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
[(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-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
trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020391
[(1S)-1-cyanoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822860

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](OC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [(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?
The InChIKey is QSLACTRHCMPVEH-SIMVJXQJSA-N. The full InChI is InChI=1S/C17H21N3O6S2/c1-10(15(22)19-11-3-5-12(6-4-11)28(18,24)25)26-16(23)13-9-27-17(2)8-7-14(21)20(13)17/h3-6,10,13H,7-9H2,1-2H3,(H,19,22)(H2,18,24,25)/t10-,13-,17+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 427.50 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124738300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).