1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one

C15H21NO4S — CID 122330557

IUPAC1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
SMILESCCC(=O)N1CCSC1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C15H21NO4S/c1-5-14(17)16-6-7-21-15(16)10-8-12(19-3)13(20-4)9-11(10)18-2/h8-9,15H,5-7H2,1-4H3
InChIKeyXYDXHWPDGJJTKK-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.70
Rot. Bonds5

About 1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one

1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one (PubChem CID 122330557) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
PubChem CID122330557
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
SMILESCCC(=O)N1CCSC1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C15H21NO4S/c1-5-14(17)16-6-7-21-15(16)10-8-12(19-3)13(20-4)9-11(10)18-2/h8-9,15H,5-7H2,1-4H3
InChIKeyXYDXHWPDGJJTKK-UHFFFAOYSA-N
XLogP2.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The IUPAC name of 1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one (CID 122330557) is 1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one.
What is the SMILES notation for 1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The canonical SMILES for 1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one is CCC(=O)N1CCSC1c1cc(OC)c(OC)cc1OC.
What is the InChIKey of 1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The InChIKey is XYDXHWPDGJJTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-5-14(17)16-6-7-21-15(16)10-8-12(19-3)13(20-4)9-11(10)18-2/h8-9,15H,5-7H2,1-4H3.
What are the key properties of 1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one has a molecular weight of 311.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one is sourced from PubChem (CID 122330557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).