1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone

C19H21ClN2O3S — CID 158089877

IUPAC1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
SMILESCc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=S)CCc2ccc(Cl)cc2)on1
InChIInChI=1S/C19H21ClN2O3S/c1-12-8-16(25-21-12)10-19(24)22-11-15(23)9-17(22)18(26)7-4-13-2-5-14(20)6-3-13/h2-3,5-6,8,15,17,23H,4,7,9-11H2,1H3/t15-,17+/m1/s1
InChIKeyFNYXDSNGRHWBBA-WBVHZDCISA-N
MW392.91 g/mol
LogP3.14
Rot. Bonds6

About 1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone

1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone (PubChem CID 158089877) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
PubChem CID158089877
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
SMILESCc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=S)CCc2ccc(Cl)cc2)on1
InChIInChI=1S/C19H21ClN2O3S/c1-12-8-16(25-21-12)10-19(24)22-11-15(23)9-17(22)18(26)7-4-13-2-5-14(20)6-3-13/h2-3,5-6,8,15,17,23H,4,7,9-11H2,1H3/t15-,17+/m1/s1
InChIKeyFNYXDSNGRHWBBA-WBVHZDCISA-N
XLogP3.14
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?
The IUPAC name of 1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone (CID 158089877) is 1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?
The canonical SMILES for 1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone is Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=S)CCc2ccc(Cl)cc2)on1.
What is the InChIKey of 1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?
The InChIKey is FNYXDSNGRHWBBA-WBVHZDCISA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-12-8-16(25-21-12)10-19(24)22-11-15(23)9-17(22)18(26)7-4-13-2-5-14(20)6-3-13/h2-3,5-6,8,15,17,23H,4,7,9-11H2,1H3/t15-,17+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?
1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone has a molecular weight of 392.91 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone is sourced from PubChem (CID 158089877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).