5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C21H21N3O4S — CID 10070206

IUPAC5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(CCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C21H21N3O4S/c1-24(20-22-16-5-2-3-6-17(16)28-20)11-4-12-27-15-9-7-14(8-10-15)13-18-19(25)23-21(26)29-18/h2-3,5-10,18H,4,11-13H2,1H3,(H,23,25,26)
InChIKeyDWPTVWXVZBYAIW-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.63
Rot. Bonds8

About 5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10070206) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10070206
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(CCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C21H21N3O4S/c1-24(20-22-16-5-2-3-6-17(16)28-20)11-4-12-27-15-9-7-14(8-10-15)13-18-19(25)23-21(26)29-18/h2-3,5-10,18H,4,11-13H2,1H3,(H,23,25,26)
InChIKeyDWPTVWXVZBYAIW-UHFFFAOYSA-N
XLogP3.63
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10070206) is 5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CN(CCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2o1.
What is the InChIKey of 5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is DWPTVWXVZBYAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-24(20-22-16-5-2-3-6-17(16)28-20)11-4-12-27-15-9-7-14(8-10-15)13-18-19(25)23-21(26)29-18/h2-3,5-10,18H,4,11-13H2,1H3,(H,23,25,26).
What are the key properties of 5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 411.48 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10070206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).