1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea

C24H21N3O4S2 — CID 46268769

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2nc(SCCOc3ccccc3)sc2c1
InChIInChI=1S/C24H21N3O4S2/c28-23(25-16-7-9-20-21(14-16)31-11-10-30-20)26-17-6-8-19-22(15-17)33-24(27-19)32-13-12-29-18-4-2-1-3-5-18/h1-9,14-15H,10-13H2,(H2,25,26,28)
InChIKeyRKAWYWFMOGJQRR-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.88
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea (PubChem CID 46268769) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea
PubChem CID46268769
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2nc(SCCOc3ccccc3)sc2c1
InChIInChI=1S/C24H21N3O4S2/c28-23(25-16-7-9-20-21(14-16)31-11-10-30-20)26-17-6-8-19-22(15-17)33-24(27-19)32-13-12-29-18-4-2-1-3-5-18/h1-9,14-15H,10-13H2,(H2,25,26,28)
InChIKeyRKAWYWFMOGJQRR-UHFFFAOYSA-N
XLogP5.88
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 46268714
2-(2-chlorophenoxy)-N-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 23613213
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide
CID 4781570
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-phenoxyethylsulfanyl)propanamide
CID 32513261
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 26909147
3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide
CID 23613231
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenoxyphenyl)urea
CID 110372022
N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide
CID 4794988
N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide
CID 2198493
N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide
CID 1303679
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide
CID 16551505
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 4800116

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea (CID 46268769) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea is O=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2nc(SCCOc3ccccc3)sc2c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea?
The InChIKey is RKAWYWFMOGJQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c28-23(25-16-7-9-20-21(14-16)31-11-10-30-20)26-17-6-8-19-22(15-17)33-24(27-19)32-13-12-29-18-4-2-1-3-5-18/h1-9,14-15H,10-13H2,(H2,25,26,28).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea has a molecular weight of 479.58 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea is sourced from PubChem (CID 46268769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).