3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid

C13H18BrN3O4S — CID 146500759

IUPAC3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CCN(c3cccc(Br)c3)S2(O)O)C1
InChIInChI=1S/C13H18BrN3O4S/c14-10-2-1-3-11(8-10)16-6-7-17(22(16,20)21)12-4-5-15(9-12)13(18)19/h1-3,8,12,20-21H,4-7,9H2,(H,18,19)
InChIKeyRQBNRERYLGPDBX-UHFFFAOYSA-N
MW392.28 g/mol
LogP2.90
Rot. Bonds2

About 3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid

3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 146500759) has the molecular formula C13H18BrN3O4S and a molecular weight of 392.28 g/mol. Its IUPAC name is 3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID146500759
Molecular FormulaC13H18BrN3O4S
Molecular Weight392.28 g/mol
Exact Mass391.02
IUPAC Name3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CCN(c3cccc(Br)c3)S2(O)O)C1
InChIInChI=1S/C13H18BrN3O4S/c14-10-2-1-3-11(8-10)16-6-7-17(22(16,20)21)12-4-5-15(9-12)13(18)19/h1-3,8,12,20-21H,4-7,9H2,(H,18,19)
InChIKeyRQBNRERYLGPDBX-UHFFFAOYSA-N
XLogP2.90
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid (CID 146500759) is 3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(N2CCN(c3cccc(Br)c3)S2(O)O)C1.
What is the InChIKey of 3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is RQBNRERYLGPDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4S/c14-10-2-1-3-11(8-10)16-6-7-17(22(16,20)21)12-4-5-15(9-12)13(18)19/h1-3,8,12,20-21H,4-7,9H2,(H,18,19).
What are the key properties of 3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid?
3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 392.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146500759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).