2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C16H15NO3S — CID 678614

IUPAC2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)c(C)c1
InChIInChI=1S/C16H15NO3S/c1-11-7-8-13(12(2)9-11)10-17-16(18)14-5-3-4-6-15(14)21(17,19)20/h3-9H,10H2,1-2H3
InChIKeyBAVREMXJWMYCQA-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.65
Rot. Bonds2

About 2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 678614) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID678614
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)c(C)c1
InChIInChI=1S/C16H15NO3S/c1-11-7-8-13(12(2)9-11)10-17-16(18)14-5-3-4-6-15(14)21(17,19)20/h3-9H,10H2,1-2H3
InChIKeyBAVREMXJWMYCQA-UHFFFAOYSA-N
XLogP2.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 678614) is 2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is BAVREMXJWMYCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11-7-8-13(12(2)9-11)10-17-16(18)14-5-3-4-6-15(14)21(17,19)20/h3-9H,10H2,1-2H3.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 301.37 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 678614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).