(4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C15H16FNO3S — CID 78763649

IUPAC(4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCC12CCC(=O)N1C(C(=O)OCc1ccc(F)cc1)CS2
InChIInChI=1S/C15H16FNO3S/c1-15-7-6-13(18)17(15)12(9-21-15)14(19)20-8-10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyHRETYBYUMYLBGB-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.32
Rot. Bonds3

About (4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

(4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 78763649) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID78763649
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name(4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCC12CCC(=O)N1C(C(=O)OCc1ccc(F)cc1)CS2
InChIInChI=1S/C15H16FNO3S/c1-15-7-6-13(18)17(15)12(9-21-15)14(19)20-8-10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyHRETYBYUMYLBGB-UHFFFAOYSA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-Dichlorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 16347982
2-(4-Dimethoxymethyl-thiazolidine-3-carbonyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 44458564
methyl (3R,6S,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 14357772
methyl (3R,6R,7aS)-5-oxo-6-(phenylmethoxycarbonylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 14357773
benzhydryl (3S,6E,7aR)-2,2-dimethyl-5-oxo-6-(2-oxopropylidene)-7,7a-dihydro-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 168274013
benzhydryl (3S,6E,7aR)-6-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 168283582
7-benzyloxycarbonyl-1,4-dithia-7-azaspiro [4.4]nonane-8(S)carboxylic acid, ethyl ester
CID 14540988
benzyl (2S,5R,6R)-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10063930
benzyl (2S,5R,6S)-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54179724
S-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate
CID 91556553
benzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate
CID 14734750
3-O-benzyl 4-O-methyl (2R,4R,5R)-5-butyl-2-tert-butyl-1,3-thiazolidine-3,4-dicarboxylate
CID 15698709

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 78763649) is (4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CC12CCC(=O)N1C(C(=O)OCc1ccc(F)cc1)CS2.
What is the InChIKey of (4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is HRETYBYUMYLBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-15-7-6-13(18)17(15)12(9-21-15)14(19)20-8-10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3.
What are the key properties of (4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
(4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 78763649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).