5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C21H21N3O3S2 — CID 59411578

IUPAC5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C21H21N3O3S2/c1-2-24(20-22-16-5-3-4-6-17(16)28-20)11-12-27-15-9-7-14(8-10-15)13-18-19(25)23-21(26)29-18/h3-10,18H,2,11-13H2,1H3,(H,23,25,26)
InChIKeyPUHNCOFJXJNUIS-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.10
Rot. Bonds8

About 5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 59411578) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID59411578
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C21H21N3O3S2/c1-2-24(20-22-16-5-3-4-6-17(16)28-20)11-12-27-15-9-7-14(8-10-15)13-18-19(25)23-21(26)29-18/h3-10,18H,2,11-13H2,1H3,(H,23,25,26)
InChIKeyPUHNCOFJXJNUIS-UHFFFAOYSA-N
XLogP4.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
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-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 59411578) is 5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1.
What is the InChIKey of 5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PUHNCOFJXJNUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-2-24(20-22-16-5-3-4-6-17(16)28-20)11-12-27-15-9-7-14(8-10-15)13-18-19(25)23-21(26)29-18/h3-10,18H,2,11-13H2,1H3,(H,23,25,26).
What are the key properties of 5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 427.55 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[1,3-benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 59411578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).