2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate

C11H12BrNO3S — CID 5080963

IUPAC2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCOc1ccc(Br)cc1C1[NH2+]C(C(=O)[O-])CS1
InChIInChI=1S/C11H12BrNO3S/c1-16-9-3-2-6(12)4-7(9)10-13-8(5-17-10)11(14)15/h2-4,8,10,13H,5H2,1H3,(H,14,15)
InChIKeyXIIXYYUMGBJWCR-UHFFFAOYSA-N
MW318.19 g/mol
LogP-0.12
Rot. Bonds3

About 2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate

2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 5080963) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID5080963
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCOc1ccc(Br)cc1C1[NH2+]C(C(=O)[O-])CS1
InChIInChI=1S/C11H12BrNO3S/c1-16-9-3-2-6(12)4-7(9)10-13-8(5-17-10)11(14)15/h2-4,8,10,13H,5H2,1H3,(H,14,15)
InChIKeyXIIXYYUMGBJWCR-UHFFFAOYSA-N
XLogP-0.12
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S)-2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6922601
(2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6942941
(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6929037
(2R)-2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium
CID 6945458
(2R,4S)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6929014
(2S,4S)-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6923941
(2S,4S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6923329
(2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6934774
trans-(1R,2R)-2-(5-bromo-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299464
1-[2-(5-bromo-2-methoxyphenyl)cyclopropyl]ethanone
CID 43141135
2-(5-bromo-2-methoxyphenyl)aziridine
CID 82473824
(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6922415

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 5080963) is 2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is COc1ccc(Br)cc1C1[NH2+]C(C(=O)[O-])CS1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is XIIXYYUMGBJWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c1-16-9-3-2-6(12)4-7(9)10-13-8(5-17-10)11(14)15/h2-4,8,10,13H,5H2,1H3,(H,14,15).
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 318.19 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 5080963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).