3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C12H15BrN2O4S2 — CID 63780108

IUPAC3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1S(=O)(=O)c1cncc(Br)c1
InChIInChI=1S/C12H15BrN2O4S2/c1-7(2)11-15(10(6-20-11)12(16)17)21(18,19)9-3-8(13)4-14-5-9/h3-5,7,10-11H,6H2,1-2H3,(H,16,17)
InChIKeyFBAMASCTRBPNKS-UHFFFAOYSA-N
MW395.30 g/mol
LogP2.02
Rot. Bonds4

About 3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63780108) has the molecular formula C12H15BrN2O4S2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63780108
Molecular FormulaC12H15BrN2O4S2
Molecular Weight395.30 g/mol
Exact Mass393.97
IUPAC Name3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1S(=O)(=O)c1cncc(Br)c1
InChIInChI=1S/C12H15BrN2O4S2/c1-7(2)11-15(10(6-20-11)12(16)17)21(18,19)9-3-8(13)4-14-5-9/h3-5,7,10-11H,6H2,1-2H3,(H,16,17)
InChIKeyFBAMASCTRBPNKS-UHFFFAOYSA-N
XLogP2.02
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 63780108) is 3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1S(=O)(=O)c1cncc(Br)c1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FBAMASCTRBPNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S2/c1-7(2)11-15(10(6-20-11)12(16)17)21(18,19)9-3-8(13)4-14-5-9/h3-5,7,10-11H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 395.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)sulfonyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63780108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).