2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C14H9Cl2NO3S — CID 916395

IUPAC2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H9Cl2NO3S/c15-11-5-3-6-12(16)10(11)8-17-14(18)9-4-1-2-7-13(9)21(17,19)20/h1-7H,8H2
InChIKeyKVTXXXDITWQHRP-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.34
Rot. Bonds2

About 2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 916395) has the molecular formula C14H9Cl2NO3S and a molecular weight of 342.20 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID916395
Molecular FormulaC14H9Cl2NO3S
Molecular Weight342.20 g/mol
Exact Mass340.97
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H9Cl2NO3S/c15-11-5-3-6-12(16)10(11)8-17-14(18)9-4-1-2-7-13(9)21(17,19)20/h1-7H,8H2
InChIKeyKVTXXXDITWQHRP-UHFFFAOYSA-N
XLogP3.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 916395) is 2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is KVTXXXDITWQHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO3S/c15-11-5-3-6-12(16)10(11)8-17-14(18)9-4-1-2-7-13(9)21(17,19)20/h1-7H,8H2.
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 342.20 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 916395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).