(2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate

C11H10BrNO4S — CID 7784522

IUPAC(2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])[C@H]1CS[C@@H](c2cc3c(cc2Br)OCO3)[NH2+]1
InChIInChI=1S/C11H10BrNO4S/c12-6-2-9-8(16-4-17-9)1-5(6)10-13-7(3-18-10)11(14)15/h1-2,7,10,13H,3-4H2,(H,14,15)/t7-,10+/m1/s1
InChIKeyUDKXIQLKNNYCCI-XCBNKYQSSA-N
MW332.18 g/mol
LogP-0.39
Rot. Bonds2

About (2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate

(2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 7784522) has the molecular formula C11H10BrNO4S and a molecular weight of 332.18 g/mol. Its IUPAC name is (2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID7784522
Molecular FormulaC11H10BrNO4S
Molecular Weight332.18 g/mol
Exact Mass330.95
IUPAC Name(2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])[C@H]1CS[C@@H](c2cc3c(cc2Br)OCO3)[NH2+]1
InChIInChI=1S/C11H10BrNO4S/c12-6-2-9-8(16-4-17-9)1-5(6)10-13-7(3-18-10)11(14)15/h1-2,7,10,13H,3-4H2,(H,14,15)/t7-,10+/m1/s1
InChIKeyUDKXIQLKNNYCCI-XCBNKYQSSA-N
XLogP-0.39
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 7784522) is (2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate is O=C([O-])[C@H]1CS[C@@H](c2cc3c(cc2Br)OCO3)[NH2+]1.
What is the InChIKey of (2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is UDKXIQLKNNYCCI-XCBNKYQSSA-N. The full InChI is InChI=1S/C11H10BrNO4S/c12-6-2-9-8(16-4-17-9)1-5(6)10-13-7(3-18-10)11(14)15/h1-2,7,10,13H,3-4H2,(H,14,15)/t7-,10+/m1/s1.
What are the key properties of (2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate?
(2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 332.18 g/mol, XLogP of -0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(6-bromo-1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 7784522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).