2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid

C11H11Br2NO4S3 — CID 63781514

IUPAC2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(C2CC2)N1S(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H11Br2NO4S3/c12-8-3-7(9(13)20-8)21(17,18)14-6(11(15)16)4-19-10(14)5-1-2-5/h3,5-6,10H,1-2,4H2,(H,15,16)
InChIKeyFIRHNCKQVCDKQE-UHFFFAOYSA-N
MW477.22 g/mol
LogP3.20
Rot. Bonds4

About 2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid

2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63781514) has the molecular formula C11H11Br2NO4S3 and a molecular weight of 477.22 g/mol. Its IUPAC name is 2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63781514
Molecular FormulaC11H11Br2NO4S3
Molecular Weight477.22 g/mol
Exact Mass474.82
IUPAC Name2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(C2CC2)N1S(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H11Br2NO4S3/c12-8-3-7(9(13)20-8)21(17,18)14-6(11(15)16)4-19-10(14)5-1-2-5/h3,5-6,10H,1-2,4H2,(H,15,16)
InChIKeyFIRHNCKQVCDKQE-UHFFFAOYSA-N
XLogP3.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.22
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(2,5-dibromothiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923103
2-cyclopropyl-3-sulfamoyl-1,3-thiazolidine-4-carboxylic acid
CID 114958892
2-cyclopropyl-3-(1-methylpyrazol-4-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 63781185
2-cyclopropyl-3-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid
CID 103298807
1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 43361551
1-(2,5-dibromothiophen-3-yl)sulfonylpyrrolidine
CID 60652131
3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780948
(3S)-1-(2,5-dibromothiophen-3-yl)sulfonylpiperidin-3-ol
CID 93084326
3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 80577331
5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid
CID 63764566
2-cyclopropyl-3-(2-methoxyethylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
CID 55235918
3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63779901

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (CID 63781514) is 2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(C2CC2)N1S(=O)(=O)c1cc(Br)sc1Br.
What is the InChIKey of 2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FIRHNCKQVCDKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO4S3/c12-8-3-7(9(13)20-8)21(17,18)14-6(11(15)16)4-19-10(14)5-1-2-5/h3,5-6,10H,1-2,4H2,(H,15,16).
What are the key properties of 2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 477.22 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63781514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).