2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

C23H18N2O3S2 — CID 26909147

IUPAC2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccccc1CSc1nc2ccccc2s1
InChIInChI=1S/C23H18N2O3S2/c26-22(24-16-9-10-19-20(13-16)28-12-11-27-19)17-6-2-1-5-15(17)14-29-23-25-18-7-3-4-8-21(18)30-23/h1-10,13H,11-12,14H2,(H,24,26)
InChIKeyFQQRAXYISIRGPC-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.61
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (PubChem CID 26909147) has the molecular formula C23H18N2O3S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
PubChem CID26909147
Molecular FormulaC23H18N2O3S2
Molecular Weight434.54 g/mol
Exact Mass434.08
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccccc1CSc1nc2ccccc2s1
InChIInChI=1S/C23H18N2O3S2/c26-22(24-16-9-10-19-20(13-16)28-12-11-27-19)17-6-2-1-5-15(17)14-29-23-25-18-7-3-4-8-21(18)30-23/h1-10,13H,11-12,14H2,(H,24,26)
InChIKeyFQQRAXYISIRGPC-UHFFFAOYSA-N
XLogP5.61
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide
CID 16551505
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 26197642
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1,3-thiazol-2-yl)benzamide
CID 8762764
2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
CID 3134917
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 36653778
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 36653747
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]urea
CID 46268769
(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7732271
2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 46268714
N-(1,3-benzothiazol-2-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 8882245
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 8642901

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide (CID 26909147) is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1CSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
The InChIKey is FQQRAXYISIRGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S2/c26-22(24-16-9-10-19-20(13-16)28-12-11-27-19)17-6-2-1-5-15(17)14-29-23-25-18-7-3-4-8-21(18)30-23/h1-10,13H,11-12,14H2,(H,24,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide?
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide has a molecular weight of 434.54 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide is sourced from PubChem (CID 26909147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).