2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium

C11H16NO2S+ — CID 4172110

IUPAC2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium
SMILESCOc1ccc(C2[NH2+]CCS2)cc1OC
InChIInChI=1S/C11H15NO2S/c1-13-9-4-3-8(7-10(9)14-2)11-12-5-6-15-11/h3-4,7,11-12H,5-6H2,1-2H3/p+1
InChIKeySEBSCXLWNCIHNW-UHFFFAOYSA-O
MW226.32 g/mol
LogP1.01
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium

2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium (PubChem CID 4172110) has the molecular formula C11H16NO2S+ and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium
PubChem CID4172110
Molecular FormulaC11H16NO2S+
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium
SMILESCOc1ccc(C2[NH2+]CCS2)cc1OC
InChIInChI=1S/C11H15NO2S/c1-13-9-4-3-8(7-10(9)14-2)11-12-5-6-15-11/h3-4,7,11-12H,5-6H2,1-2H3/p+1
InChIKeySEBSCXLWNCIHNW-UHFFFAOYSA-O
XLogP1.01
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium (CID 4172110) is 2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium is COc1ccc(C2[NH2+]CCS2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium?
The InChIKey is SEBSCXLWNCIHNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15NO2S/c1-13-9-4-3-8(7-10(9)14-2)11-12-5-6-15-11/h3-4,7,11-12H,5-6H2,1-2H3/p+1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium?
2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium has a molecular weight of 226.32 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-ium is sourced from PubChem (CID 4172110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).