5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C22H25ClN2O4S2 — CID 15383954

IUPAC5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(CSc1ccc(CC2SC(=O)NC2=O)cc1)NCC(O)COc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN2O4S2/c1-14(24-11-17(26)12-29-18-4-2-3-16(23)10-18)13-30-19-7-5-15(6-8-19)9-20-21(27)25-22(28)31-20/h2-8,10,14,17,20,24,26H,9,11-13H2,1H3,(H,25,27,28)
InChIKeyMGGLIEYTSLYMQX-UHFFFAOYSA-N
MW481.04 g/mol
LogP3.74
Rot. Bonds11

About 5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 15383954) has the molecular formula C22H25ClN2O4S2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID15383954
Molecular FormulaC22H25ClN2O4S2
Molecular Weight481.04 g/mol
Exact Mass480.09
IUPAC Name5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(CSc1ccc(CC2SC(=O)NC2=O)cc1)NCC(O)COc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN2O4S2/c1-14(24-11-17(26)12-29-18-4-2-3-16(23)10-18)13-30-19-7-5-15(6-8-19)9-20-21(27)25-22(28)31-20/h2-8,10,14,17,20,24,26H,9,11-13H2,1H3,(H,25,27,28)
InChIKeyMGGLIEYTSLYMQX-UHFFFAOYSA-N
XLogP3.74
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 15383954) is 5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC(CSc1ccc(CC2SC(=O)NC2=O)cc1)NCC(O)COc1cccc(Cl)c1.
What is the InChIKey of 5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MGGLIEYTSLYMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S2/c1-14(24-11-17(26)12-29-18-4-2-3-16(23)10-18)13-30-19-7-5-15(6-8-19)9-20-21(27)25-22(28)31-20/h2-8,10,14,17,20,24,26H,9,11-13H2,1H3,(H,25,27,28).
What are the key properties of 5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 481.04 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propylsulfanyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 15383954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).