2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one

C21H17NO2S — CID 141453904

IUPAC2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one
SMILESCOc1ccccc1-c1cccc2sn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C21H17NO2S/c1-24-18-12-6-5-10-16(18)17-11-7-13-19-20(17)21(23)22(25-19)14-15-8-3-2-4-9-15/h2-13H,14H2,1H3
InChIKeyOFOBTRXHLSXYGN-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.79
Rot. Bonds4

About 2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one

2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one (PubChem CID 141453904) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one
PubChem CID141453904
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one
SMILESCOc1ccccc1-c1cccc2sn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C21H17NO2S/c1-24-18-12-6-5-10-16(18)17-11-7-13-19-20(17)21(23)22(25-19)14-15-8-3-2-4-9-15/h2-13H,14H2,1H3
InChIKeyOFOBTRXHLSXYGN-UHFFFAOYSA-N
XLogP4.79
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
CID 78578247
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CID 110583813
3-(2-methoxyphenyl)-1-benzothiophene
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1-benzyl-3-(2-methoxyphenyl)-1,8-naphthyridin-2-one
CID 139602460
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
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2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
3-benzyl-2-(2,6-dimethoxyphenyl)-5,5-dimethyl-1,3-thiazolidin-4-one
CID 87150798
1-benzyl-4-methoxyindole-3-carboxylic acid
CID 23073203
7-benzyl-5-(2-methoxyphenyl)pyrido[2,3-d]pyridazin-8-one
CID 67836611
2-(1-benzyl-4-methoxy-3-methyl-2-oxoindol-3-yl)acetic acid
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CID 19587127
2-chloro-3-(2-methoxyphenyl)benzaldehyde
CID 175756808

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one (CID 141453904) is 2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one is COc1ccccc1-c1cccc2sn(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one?
The InChIKey is OFOBTRXHLSXYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-24-18-12-6-5-10-16(18)17-11-7-13-19-20(17)21(23)22(25-19)14-15-8-3-2-4-9-15/h2-13H,14H2,1H3.
What are the key properties of 2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one?
2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one has a molecular weight of 347.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2-methoxyphenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 141453904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).