5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one

C16H15NO2S — CID 155513347

IUPAC5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one
SMILESCOc1ccc2sn(CCc3ccccc3)c(=O)c2c1
InChIInChI=1S/C16H15NO2S/c1-19-13-7-8-15-14(11-13)16(18)17(20-15)10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyYCUOYGVDNBVMQD-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.31
Rot. Bonds4

About 5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one

5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one (PubChem CID 155513347) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one
PubChem CID155513347
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one
SMILESCOc1ccc2sn(CCc3ccccc3)c(=O)c2c1
InChIInChI=1S/C16H15NO2S/c1-19-13-7-8-15-14(11-13)16(18)17(20-15)10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyYCUOYGVDNBVMQD-UHFFFAOYSA-N
XLogP3.31
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-Methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 40086402
5-Methoxy-2-[2-(5-methoxy-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-1,2-benzoselenazol-3-one
CID 46911404
N-[(3-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide
CID 71659761
Pyrrolidine, 1-(3-methoxybenzoyl)-
CID 786913
2-(2-phenoxyethyl)-1,2-benzothiazol-3(2H)-one 1,1-dioxide
CID 2078615
N-[(3-methoxyphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2570007
2-[2-(4-Methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815177
2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)-N-(3-methoxybenzyl)acetamide
CID 7382213
N-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 16365183
2-[3-(3-Methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one
CID 101879103
2-[3-(4-Methoxyphenyl)propanoyl]-1,2-benzothiazol-3-one
CID 101879104
2-[2-(2-Methoxyphenyl)acetyl]-1,2-benzothiazol-3-one
CID 118724011

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one (CID 155513347) is 5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one is COc1ccc2sn(CCc3ccccc3)c(=O)c2c1.
What is the InChIKey of 5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one?
The InChIKey is YCUOYGVDNBVMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-19-13-7-8-15-14(11-13)16(18)17(20-15)10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3.
What are the key properties of 5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one?
5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one has a molecular weight of 285.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 155513347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).