(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate

C10H10BrNO2S — CID 6929037

IUPAC(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])[C@@H]1CS[C@@H](c2cccc(Br)c2)[NH2+]1
InChIInChI=1S/C10H10BrNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9-/m0/s1
InChIKeyLZVZEQCJORCGOK-IUCAKERBSA-N
MW288.17 g/mol
LogP-0.12
Rot. Bonds2

About (2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate

(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 6929037) has the molecular formula C10H10BrNO2S and a molecular weight of 288.17 g/mol. Its IUPAC name is (2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID6929037
Molecular FormulaC10H10BrNO2S
Molecular Weight288.17 g/mol
Exact Mass286.96
IUPAC Name(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])[C@@H]1CS[C@@H](c2cccc(Br)c2)[NH2+]1
InChIInChI=1S/C10H10BrNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9-/m0/s1
InChIKeyLZVZEQCJORCGOK-IUCAKERBSA-N
XLogP-0.12
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-2-(4-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6934159
2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 4111322
(2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 7288244
(2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6934774
(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6922415
2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 5080963
(2S,4S)-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6923941
2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 3638055
(2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6922601
(2S,4S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6923329
2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 5078204
2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 4226688

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 6929037) is (2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate is O=C([O-])[C@@H]1CS[C@@H](c2cccc(Br)c2)[NH2+]1.
What is the InChIKey of (2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is LZVZEQCJORCGOK-IUCAKERBSA-N. The full InChI is InChI=1S/C10H10BrNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of (2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 288.17 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 6929037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).