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

C22H23N3O3S2 — CID 59411499

IUPAC5-[[4-[2-[1,3-benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)N(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C22H23N3O3S2/c1-14(2)25(21-23-17-5-3-4-6-18(17)29-21)11-12-28-16-9-7-15(8-10-16)13-19-20(26)24-22(27)30-19/h3-10,14,19H,11-13H2,1-2H3,(H,24,26,27)
InChIKeyXPICPMLLPSXQEL-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.48
Rot. Bonds8

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

5-[[4-[2-[1,3-benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 59411499) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 5-[[4-[2-[1,3-benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[1,3-benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID59411499
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name5-[[4-[2-[1,3-benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)N(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C22H23N3O3S2/c1-14(2)25(21-23-17-5-3-4-6-18(17)29-21)11-12-28-16-9-7-15(8-10-16)13-19-20(26)24-22(27)30-19/h3-10,14,19H,11-13H2,1-2H3,(H,24,26,27)
InChIKeyXPICPMLLPSXQEL-UHFFFAOYSA-N
XLogP4.48
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.48
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(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[1,3-benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 59411499) is 5-[[4-[2-[1,3-benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[1,3-benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[1,3-benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC(C)N(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1.
What is the InChIKey of 5-[[4-[2-[1,3-benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XPICPMLLPSXQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-14(2)25(21-23-17-5-3-4-6-18(17)29-21)11-12-28-16-9-7-15(8-10-16)13-19-20(26)24-22(27)30-19/h3-10,14,19H,11-13H2,1-2H3,(H,24,26,27).
What are the key properties of 5-[[4-[2-[1,3-benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[1,3-benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 441.58 g/mol, XLogP of 4.48, 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(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 59411499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).