7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one

C16H13NO3S — CID 69321983

IUPAC7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one
SMILESCC(=O)c1ccc(OCc2ccccc2)c2[nH]c(=O)sc12
InChIInChI=1S/C16H13NO3S/c1-10(18)12-7-8-13(14-15(12)21-16(19)17-14)20-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,19)
InChIKeyYUBYYLNWHVFJSN-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.37
Rot. Bonds4

About 7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one

7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one (PubChem CID 69321983) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one
PubChem CID69321983
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one
SMILESCC(=O)c1ccc(OCc2ccccc2)c2[nH]c(=O)sc12
InChIInChI=1S/C16H13NO3S/c1-10(18)12-7-8-13(14-15(12)21-16(19)17-14)20-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,19)
InChIKeyYUBYYLNWHVFJSN-UHFFFAOYSA-N
XLogP3.37
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2150837
[7-[2-[5-(5-methylfuran-2-yl)pentylamino]ethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
CID 67715591
[7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
CID 70203199
4-hydroxy-7-[2-[6-(5-methylfuran-2-yl)hexylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 44210369
7-Acetyl-4-methoxybenzo[d]thiazol-2(3H)-one
CID 45076988
7-[1-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67867624
7-[(benzyl-{2-[4-(4-phenyl-butoxy)-phenyl]-ethyl}-amino)-acetyl]-4-hydroxy-3H-benzothiazol-2-one
CID 68808410
7-Acetyl-2-oxo-2,3-dihydro-1,3-benzothiazol-4-yl benzyl carbonate
CID 69315691
7-[2-amino-7-(5-methylfuran-2-yl)heptyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 70203690
4-(Benzyloxy)-7-(bromoacetyl)-1,3-benzothiazol-2(3H)-one
CID 85939637
Benzyl 7-(bromoacetyl)-2-oxo-2,3-dihydro-1,3-benzothiazol-4-yl carbonate
CID 86605116
2-Bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone
CID 87960362

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one (CID 69321983) is 7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one is CC(=O)c1ccc(OCc2ccccc2)c2[nH]c(=O)sc12.
What is the InChIKey of 7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one?
The InChIKey is YUBYYLNWHVFJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-10(18)12-7-8-13(14-15(12)21-16(19)17-14)20-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of 7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one?
7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one has a molecular weight of 299.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-phenylmethoxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 69321983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).