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

C10H13BrNOS+ — CID 6940215

IUPAC(2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium
SMILESCOc1ccc([C@H]2[NH2+]CCS2)cc1Br
InChIInChI=1S/C10H12BrNOS/c1-13-9-3-2-7(6-8(9)11)10-12-4-5-14-10/h2-3,6,10,12H,4-5H2,1H3/p+1/t10-/m0/s1
InChIKeyBMDCPEXAUFLROZ-JTQLQIEISA-O
MW275.19 g/mol
LogP1.77
Rot. Bonds2

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

(2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium (PubChem CID 6940215) has the molecular formula C10H13BrNOS+ and a molecular weight of 275.19 g/mol. Its IUPAC name is (2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium.

Molecular Properties

Compound Name(2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium
PubChem CID6940215
Molecular FormulaC10H13BrNOS+
Molecular Weight275.19 g/mol
Exact Mass273.99
IUPAC Name(2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium
SMILESCOc1ccc([C@H]2[NH2+]CCS2)cc1Br
InChIInChI=1S/C10H12BrNOS/c1-13-9-3-2-7(6-8(9)11)10-12-4-5-14-10/h2-3,6,10,12H,4-5H2,1H3/p+1/t10-/m0/s1
InChIKeyBMDCPEXAUFLROZ-JTQLQIEISA-O
XLogP1.77
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium?
The IUPAC name of (2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium (CID 6940215) is (2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium.
What is the SMILES notation for (2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium?
The canonical SMILES for (2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium is COc1ccc([C@H]2[NH2+]CCS2)cc1Br.
What is the InChIKey of (2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium?
The InChIKey is BMDCPEXAUFLROZ-JTQLQIEISA-O. The full InChI is InChI=1S/C10H12BrNOS/c1-13-9-3-2-7(6-8(9)11)10-12-4-5-14-10/h2-3,6,10,12H,4-5H2,1H3/p+1/t10-/m0/s1.
What are the key properties of (2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium?
(2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium has a molecular weight of 275.19 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-ium is sourced from PubChem (CID 6940215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).