1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one

C21H21NO3S — CID 158163460

IUPAC1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one
SMILESO=C(CCCc1ccc2c(c1)OCCO2)CCc1nc2ccccc2s1
InChIInChI=1S/C21H21NO3S/c23-16(9-11-21-22-17-6-1-2-7-20(17)26-21)5-3-4-15-8-10-18-19(14-15)25-13-12-24-18/h1-2,6-8,10,14H,3-5,9,11-13H2
InChIKeyGCGFDGIHAJGVIF-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.59
Rot. Bonds7

About 1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one

1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one (PubChem CID 158163460) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one
PubChem CID158163460
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one
SMILESO=C(CCCc1ccc2c(c1)OCCO2)CCc1nc2ccccc2s1
InChIInChI=1S/C21H21NO3S/c23-16(9-11-21-22-17-6-1-2-7-20(17)26-21)5-3-4-15-8-10-18-19(14-15)25-13-12-24-18/h1-2,6-8,10,14H,3-5,9,11-13H2
InChIKeyGCGFDGIHAJGVIF-UHFFFAOYSA-N
XLogP4.59
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9036043
4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide
CID 55387588
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4662960
4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide
CID 9114504
3-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 7044085
3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide
CID 34272188
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide
CID 17453043
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
CID 3676509
4-(1,3-benzothiazol-2-yl)-1-spiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-ylbutan-1-one
CID 26082603
N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 112765317
5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one
CID 17455873
N-(1,3-benzothiazol-2-ylmethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 18121363

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one (CID 158163460) is 1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one is O=C(CCCc1ccc2c(c1)OCCO2)CCc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one?
The InChIKey is GCGFDGIHAJGVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c23-16(9-11-21-22-17-6-1-2-7-20(17)26-21)5-3-4-15-8-10-18-19(14-15)25-13-12-24-18/h1-2,6-8,10,14H,3-5,9,11-13H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one?
1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one has a molecular weight of 367.47 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one is sourced from PubChem (CID 158163460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).