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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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).