2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one

C22H17NO3S — CID 58466358

IUPAC2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one
SMILESO=C(Cc1cccc(Oc2ccccc2)c1)Cn1sc2ccccc2c1=O
InChIInChI=1S/C22H17NO3S/c24-17(15-23-22(25)20-11-4-5-12-21(20)27-23)13-16-7-6-10-19(14-16)26-18-8-2-1-3-9-18/h1-12,14H,13,15H2
InChIKeyOEDZJLMBORNZGV-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.67
Rot. Bonds6

About 2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one

2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one (PubChem CID 58466358) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one
PubChem CID58466358
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one
SMILESO=C(Cc1cccc(Oc2ccccc2)c1)Cn1sc2ccccc2c1=O
InChIInChI=1S/C22H17NO3S/c24-17(15-23-22(25)20-11-4-5-12-21(20)27-23)13-16-7-6-10-19(14-16)26-18-8-2-1-3-9-18/h1-12,14H,13,15H2
InChIKeyOEDZJLMBORNZGV-UHFFFAOYSA-N
XLogP4.67
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 174876749
CID 174876749
N-benzyl-4-oxo-5-(3-phenoxyphenyl)pentanamide
CID 58543320
N-[(3-chlorophenyl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 22514827
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
benzyl N-[[2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoyl]amino]carbamate
CID 58466365
2-(3-phenoxyphenyl)ethanethioamide
CID 54208261
2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 57393001
2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid
CID 81435653
2-(3-phenoxyphenyl)-N-(trifluoromethyl)acetamide
CID 174660546
N-(2-hydroxyphenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 52900723
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 115450800

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one (CID 58466358) is 2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one is O=C(Cc1cccc(Oc2ccccc2)c1)Cn1sc2ccccc2c1=O.
What is the InChIKey of 2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one?
The InChIKey is OEDZJLMBORNZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c24-17(15-23-22(25)20-11-4-5-12-21(20)27-23)13-16-7-6-10-19(14-16)26-18-8-2-1-3-9-18/h1-12,14H,13,15H2.
What are the key properties of 2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one?
2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one has a molecular weight of 375.45 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 58466358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).