2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone

C16H14BrNO2S — CID 87960362

IUPAC2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone
SMILESO=C(CBr)c1ccc(OCc2ccccc2)c2c1SCN2
InChIInChI=1S/C16H14BrNO2S/c17-8-13(19)12-6-7-14(15-16(12)21-10-18-15)20-9-11-4-2-1-3-5-11/h1-7,18H,8-10H2
InChIKeyMHLZMTFUAIKWML-UHFFFAOYSA-N
MW364.26 g/mol
LogP4.32
Rot. Bonds5

About 2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone

2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone (PubChem CID 87960362) has the molecular formula C16H14BrNO2S and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone
PubChem CID87960362
Molecular FormulaC16H14BrNO2S
Molecular Weight364.26 g/mol
Exact Mass362.99
IUPAC Name2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone
SMILESO=C(CBr)c1ccc(OCc2ccccc2)c2c1SCN2
InChIInChI=1S/C16H14BrNO2S/c17-8-13(19)12-6-7-14(15-16(12)21-10-18-15)20-9-11-4-2-1-3-5-11/h1-7,18H,8-10H2
InChIKeyMHLZMTFUAIKWML-UHFFFAOYSA-N
XLogP4.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone?
The IUPAC name of 2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone (CID 87960362) is 2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone?
The canonical SMILES for 2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone is O=C(CBr)c1ccc(OCc2ccccc2)c2c1SCN2.
What is the InChIKey of 2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone?
The InChIKey is MHLZMTFUAIKWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2S/c17-8-13(19)12-6-7-14(15-16(12)21-10-18-15)20-9-11-4-2-1-3-5-11/h1-7,18H,8-10H2.
What are the key properties of 2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone?
2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone has a molecular weight of 364.26 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-phenylmethoxy-2,3-dihydro-1,3-benzothiazol-7-yl)ethanone is sourced from PubChem (CID 87960362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).