5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one

C17H13NO2S — CID 104986102

IUPAC5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(OCc3nc4ccccc4s3)ccc21
InChIInChI=1S/C17H13NO2S/c19-15-8-5-11-9-12(6-7-13(11)15)20-10-17-18-14-3-1-2-4-16(14)21-17/h1-4,6-7,9H,5,8,10H2
InChIKeyRRCNEIYUESTYCW-UHFFFAOYSA-N
MW295.36 g/mol
LogP4.00
Rot. Bonds3

About 5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one

5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one (PubChem CID 104986102) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one
PubChem CID104986102
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(OCc3nc4ccccc4s3)ccc21
InChIInChI=1S/C17H13NO2S/c19-15-8-5-11-9-12(6-7-13(11)15)20-10-17-18-14-3-1-2-4-16(14)21-17/h1-4,6-7,9H,5,8,10H2
InChIKeyRRCNEIYUESTYCW-UHFFFAOYSA-N
XLogP4.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pyridin-2-one
CID 139801837
7-(1,3-benzothiazol-2-ylmethoxy)chromen-2-one
CID 2705029
1-[7-(1,3-benzothiazol-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139802843
2-[(3-iodophenoxy)methyl]-1,3-benzothiazole
CID 113218110
1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630920
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]hydrazine
CID 139801727
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-ethylphenyl]acetamide
CID 18932135
4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide
CID 102724262
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
5-(3-phenylpropoxy)-2,3-dihydroinden-1-one
CID 104986122

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one?
The IUPAC name of 5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one (CID 104986102) is 5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one is O=C1CCc2cc(OCc3nc4ccccc4s3)ccc21.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one?
The InChIKey is RRCNEIYUESTYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c19-15-8-5-11-9-12(6-7-13(11)15)20-10-17-18-14-3-1-2-4-16(14)21-17/h1-4,6-7,9H,5,8,10H2.
What are the key properties of 5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one?
5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one has a molecular weight of 295.36 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylmethoxy)-2,3-dihydroinden-1-one is sourced from PubChem (CID 104986102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).