[(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate

C16H14BrClN2O3S — CID 166182693

IUPAC[(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate
SMILESC[C@H](OC(=O)C1CC(=O)N(c2nccs2)C1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H14BrClN2O3S/c1-9(10-2-3-13(18)12(17)6-10)23-15(22)11-7-14(21)20(8-11)16-19-4-5-24-16/h2-6,9,11H,7-8H2,1H3/t9-,11?/m0/s1
InChIKeyDMGJCSFSANEGMD-FTNKSUMCSA-N
MW429.72 g/mol
LogP4.22
Rot. Bonds4

About [(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate

[(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate (PubChem CID 166182693) has the molecular formula C16H14BrClN2O3S and a molecular weight of 429.72 g/mol. Its IUPAC name is [(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate
PubChem CID166182693
Molecular FormulaC16H14BrClN2O3S
Molecular Weight429.72 g/mol
Exact Mass427.96
IUPAC Name[(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate
SMILESC[C@H](OC(=O)C1CC(=O)N(c2nccs2)C1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H14BrClN2O3S/c1-9(10-2-3-13(18)12(17)6-10)23-15(22)11-7-14(21)20(8-11)16-19-4-5-24-16/h2-6,9,11H,7-8H2,1H3/t9-,11?/m0/s1
InChIKeyDMGJCSFSANEGMD-FTNKSUMCSA-N
XLogP4.22
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.72
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate?
The IUPAC name of [(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate (CID 166182693) is [(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for [(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate is C[C@H](OC(=O)C1CC(=O)N(c2nccs2)C1)c1ccc(Cl)c(Br)c1.
What is the InChIKey of [(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate?
The InChIKey is DMGJCSFSANEGMD-FTNKSUMCSA-N. The full InChI is InChI=1S/C16H14BrClN2O3S/c1-9(10-2-3-13(18)12(17)6-10)23-15(22)11-7-14(21)20(8-11)16-19-4-5-24-16/h2-6,9,11H,7-8H2,1H3/t9-,11?/m0/s1.
What are the key properties of [(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate?
[(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate has a molecular weight of 429.72 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 166182693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).