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

C22H26ClNO5S — CID 122330618

IUPAC2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
SMILESCOc1cc(OC)c(C2SCCN2C(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H26ClNO5S/c1-22(2,29-15-8-6-14(23)7-9-15)21(25)24-10-11-30-20(24)16-12-18(27-4)19(28-5)13-17(16)26-3/h6-9,12-13,20H,10-11H2,1-5H3
InChIKeyAXCHJTBDGLQNLL-UHFFFAOYSA-N
MW451.97 g/mol
LogP4.80
Rot. Bonds7

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

2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one (PubChem CID 122330618) has the molecular formula C22H26ClNO5S and a molecular weight of 451.97 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
PubChem CID122330618
Molecular FormulaC22H26ClNO5S
Molecular Weight451.97 g/mol
Exact Mass451.12
IUPAC Name2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
SMILESCOc1cc(OC)c(C2SCCN2C(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H26ClNO5S/c1-22(2,29-15-8-6-14(23)7-9-15)21(25)24-10-11-30-20(24)16-12-18(27-4)19(28-5)13-17(16)26-3/h6-9,12-13,20H,10-11H2,1-5H3
InChIKeyAXCHJTBDGLQNLL-UHFFFAOYSA-N
XLogP4.80
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.97
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one (CID 122330618) is 2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one is COc1cc(OC)c(C2SCCN2C(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The InChIKey is AXCHJTBDGLQNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO5S/c1-22(2,29-15-8-6-14(23)7-9-15)21(25)24-10-11-30-20(24)16-12-18(27-4)19(28-5)13-17(16)26-3/h6-9,12-13,20H,10-11H2,1-5H3.
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one?
2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one has a molecular weight of 451.97 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one is sourced from PubChem (CID 122330618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).