[(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

C19H24N2O4S — CID 8541022

IUPAC[(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
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1
InChIInChI=1S/C19H24N2O4S/c1-11-5-6-12(2)14(9-11)20-17(23)13(3)25-18(24)15-10-26-19(4)8-7-16(22)21(15)19/h5-6,9,13,15H,7-8,10H2,1-4H3,(H,20,23)/t13-,15-,19-/m0/s1
InChIKeyCAWLMNHZNOFTGJ-RFUYNDQBSA-N
MW376.48 g/mol
LogP2.63
Rot. Bonds4

About [(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

[(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 (PubChem CID 8541022) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID8541022
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name[(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
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1
InChIInChI=1S/C19H24N2O4S/c1-11-5-6-12(2)14(9-11)20-17(23)13(3)25-18(24)15-10-26-19(4)8-7-16(22)21(15)19/h5-6,9,13,15H,7-8,10H2,1-4H3,(H,20,23)/t13-,15-,19-/m0/s1
InChIKeyCAWLMNHZNOFTGJ-RFUYNDQBSA-N
XLogP2.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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-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-(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-(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-(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-(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
[(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
N-[1-(2,5-dimethylphenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51150273
7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43025489
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 16551751

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(C)c(NC(=O)[C@H](C)OC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1.
What is the InChIKey of [(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?
The InChIKey is CAWLMNHZNOFTGJ-RFUYNDQBSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-11-5-6-12(2)14(9-11)20-17(23)13(3)25-18(24)15-10-26-19(4)8-7-16(22)21(15)19/h5-6,9,13,15H,7-8,10H2,1-4H3,(H,20,23)/t13-,15-,19-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 376.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 8541022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).