2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate

C8H8BrNO2S2 — CID 4226681

IUPAC2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])C1CSC(c2ccc(Br)s2)[NH2+]1
InChIInChI=1S/C8H8BrNO2S2/c9-6-2-1-5(14-6)7-10-4(3-13-7)8(11)12/h1-2,4,7,10H,3H2,(H,11,12)
InChIKeyWGNQOIGKKSXSIJ-UHFFFAOYSA-N
MW294.20 g/mol
LogP-0.06
Rot. Bonds2

About 2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate

2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 4226681) has the molecular formula C8H8BrNO2S2 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID4226681
Molecular FormulaC8H8BrNO2S2
Molecular Weight294.20 g/mol
Exact Mass292.92
IUPAC Name2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])C1CSC(c2ccc(Br)s2)[NH2+]1
InChIInChI=1S/C8H8BrNO2S2/c9-6-2-1-5(14-6)7-10-4(3-13-7)8(11)12/h1-2,4,7,10H,3H2,(H,11,12)
InChIKeyWGNQOIGKKSXSIJ-UHFFFAOYSA-N
XLogP-0.06
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of 2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 4226681) is 2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate is O=C([O-])C1CSC(c2ccc(Br)s2)[NH2+]1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is WGNQOIGKKSXSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2S2/c9-6-2-1-5(14-6)7-10-4(3-13-7)8(11)12/h1-2,4,7,10H,3H2,(H,11,12).
What are the key properties of 2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate?
2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 294.20 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 4226681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).