[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate

C21H21FN2O4S — CID 25350909

IUPAC[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@@]23CCC(=O)N2CCS3)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C21H21FN2O4S/c1-13-10-17(14(2)24(13)16-5-3-4-15(22)11-16)18(25)12-28-20(27)21-7-6-19(26)23(21)8-9-29-21/h3-5,10-11H,6-9,12H2,1-2H3/t21-/m0/s1
InChIKeyKFDXLMDCNOVOJQ-NRFANRHFSA-N
MW416.47 g/mol
LogP3.02
Rot. Bonds5

About [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate (PubChem CID 25350909) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate
PubChem CID25350909
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@@]23CCC(=O)N2CCS3)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C21H21FN2O4S/c1-13-10-17(14(2)24(13)16-5-3-4-15(22)11-16)18(25)12-28-20(27)21-7-6-19(26)23(21)8-9-29-21/h3-5,10-11H,6-9,12H2,1-2H3/t21-/m0/s1
InChIKeyKFDXLMDCNOVOJQ-NRFANRHFSA-N
XLogP3.02
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

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[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
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[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
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CID 55943711
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654382
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18204185
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225144
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7259436
[2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 166435749
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 46609709
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7175180
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate?
The IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate (CID 25350909) is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate.
What is the SMILES notation for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate?
The canonical SMILES for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate is Cc1cc(C(=O)COC(=O)[C@@]23CCC(=O)N2CCS3)c(C)n1-c1cccc(F)c1.
What is the InChIKey of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate?
The InChIKey is KFDXLMDCNOVOJQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-13-10-17(14(2)24(13)16-5-3-4-15(22)11-16)18(25)12-28-20(27)21-7-6-19(26)23(21)8-9-29-21/h3-5,10-11H,6-9,12H2,1-2H3/t21-/m0/s1.
What are the key properties of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate?
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate is sourced from PubChem (CID 25350909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).