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

C20H17N3O4S2 — CID 67724225

IUPAC4-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]benzoyl]-1,3-thiazolidine-2,5-dione
SMILESCN(CCOc1ccc(C(=O)C2NC(=O)SC2=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H17N3O4S2/c1-23(19-21-14-4-2-3-5-15(14)28-19)10-11-27-13-8-6-12(7-9-13)17(24)16-18(25)29-20(26)22-16/h2-9,16H,10-11H2,1H3,(H,22,26)
InChIKeyYQTYBBUFHLJWHO-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.35
Rot. Bonds7

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

4-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]benzoyl]-1,3-thiazolidine-2,5-dione (PubChem CID 67724225) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]benzoyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]benzoyl]-1,3-thiazolidine-2,5-dione
PubChem CID67724225
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Name4-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]benzoyl]-1,3-thiazolidine-2,5-dione
SMILESCN(CCOc1ccc(C(=O)C2NC(=O)SC2=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H17N3O4S2/c1-23(19-21-14-4-2-3-5-15(14)28-19)10-11-27-13-8-6-12(7-9-13)17(24)16-18(25)29-20(26)22-16/h2-9,16H,10-11H2,1H3,(H,22,26)
InChIKeyYQTYBBUFHLJWHO-UHFFFAOYSA-N
XLogP3.35
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]-2-propan-2-yloxyacetate
CID 11546723
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845565
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44929513
N-(1,3-benzothiazol-2-yl)-4-butoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460212
N-(2-cyclopropylethyl)-N-methyl-1,3-benzothiazol-2-amine
CID 133398444
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-cyclohexylacetamide
CID 90605360
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
CID 34256508
N-(2-chloroethyl)-N-methyl-1,3-benzothiazol-2-amine
CID 63392267
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-methoxy-N-methylacetamide
CID 90605517
3-(1,3-benzothiazol-2-yl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylpropanamide
CID 112792748
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 7294703
3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 36900446

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]benzoyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]benzoyl]-1,3-thiazolidine-2,5-dione (CID 67724225) is 4-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]benzoyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]benzoyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]benzoyl]-1,3-thiazolidine-2,5-dione is CN(CCOc1ccc(C(=O)C2NC(=O)SC2=O)cc1)c1nc2ccccc2s1.
What is the InChIKey of 4-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]benzoyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is YQTYBBUFHLJWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-23(19-21-14-4-2-3-5-15(14)28-19)10-11-27-13-8-6-12(7-9-13)17(24)16-18(25)29-20(26)22-16/h2-9,16H,10-11H2,1H3,(H,22,26).
What are the key properties of 4-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]benzoyl]-1,3-thiazolidine-2,5-dione?
4-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]benzoyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 427.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]benzoyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 67724225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).