2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one

C14H11NO2S — CID 15961554

IUPAC2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one
SMILESCc1ccc(N2C(=O)c3ccccc3S2=O)cc1
InChIInChI=1S/C14H11NO2S/c1-10-6-8-11(9-7-10)15-14(16)12-4-2-3-5-13(12)18(15)17/h2-9H,1H3
InChIKeyXIHXSCWQDPCWCA-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.68
Rot. Bonds1

About 2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one

2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one (PubChem CID 15961554) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one
PubChem CID15961554
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one
SMILESCc1ccc(N2C(=O)c3ccccc3S2=O)cc1
InChIInChI=1S/C14H11NO2S/c1-10-6-8-11(9-7-10)15-14(16)12-4-2-3-5-13(12)18(15)17/h2-9H,1H3
InChIKeyXIHXSCWQDPCWCA-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione
CID 4677085
2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide
CID 67566903
2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione
CID 168518003
(11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 121432214
2-(4-methylphenyl)-3H-isoindol-1-one
CID 2836108
1-(4-methylphenyl)pyridin-2-one
CID 10821386
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
1-oxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one
CID 178125285
2-methyldibenzothiophene 5-oxide
CID 102526913
(3R)-3-hydroxy-2-(4-methylphenyl)-3-phenylisoindol-1-one
CID 7000102
fluoren-9-one;4-methylbenzaldehyde
CID 19356892
2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
CID 141466102

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one (CID 15961554) is 2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one is Cc1ccc(N2C(=O)c3ccccc3S2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one?
The InChIKey is XIHXSCWQDPCWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-10-6-8-11(9-7-10)15-14(16)12-4-2-3-5-13(12)18(15)17/h2-9H,1H3.
What are the key properties of 2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one?
2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one has a molecular weight of 257.31 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 15961554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).