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

C13H18BrN3O4S — CID 146500757

IUPAC(3S)-3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](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)/t12-/m0/s1
InChIKeyRQBNRERYLGPDBX-LBPRGKRZSA-N
MW392.28 g/mol
LogP2.90
Rot. Bonds2

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

(3S)-3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 146500757) has the molecular formula C13H18BrN3O4S and a molecular weight of 392.28 g/mol. Its IUPAC name is (3S)-3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID146500757
Molecular FormulaC13H18BrN3O4S
Molecular Weight392.28 g/mol
Exact Mass391.02
IUPAC Name(3S)-3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](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)/t12-/m0/s1
InChIKeyRQBNRERYLGPDBX-LBPRGKRZSA-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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Related Compounds

3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid
CID 146500759
3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 126697825
5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
CID 84610219
[1-(3-bromophenyl)cyclopropyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 56684688
[1-(3-bromophenyl)cyclopropyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 52877464
4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid
CID 90198978
(3R)-3-pyrrolidin-1-ylpyrrolidine-1-carboxylic acid
CID 68628166
3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid
CID 175498415
4-(6-bromoindazol-2-yl)piperidine-1-carboxylic acid
CID 170350484
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
CID 117017376
(3-bromophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677696

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid (CID 146500757) is (3S)-3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](N2CCN(c3cccc(Br)c3)S2(O)O)C1.
What is the InChIKey of (3S)-3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is RQBNRERYLGPDBX-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of (3S)-3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid?
(3S)-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 (3S)-3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146500757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).