(4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate

C16H11Cl2NO5S — CID 10453578

IUPAC(4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESCc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C16H11Cl2NO5S/c1-9-4-2-7-12-13(9)15(20)19(25(12,22)23)8-24-16(21)14-10(17)5-3-6-11(14)18/h2-7H,8H2,1H3
InChIKeyQBOBHZRGKZVCMG-UHFFFAOYSA-N
MW400.24 g/mol
LogP3.26
Rot. Bonds3

About (4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate

(4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (PubChem CID 10453578) has the molecular formula C16H11Cl2NO5S and a molecular weight of 400.24 g/mol. Its IUPAC name is (4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
PubChem CID10453578
Molecular FormulaC16H11Cl2NO5S
Molecular Weight400.24 g/mol
Exact Mass398.97
IUPAC Name(4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESCc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C16H11Cl2NO5S/c1-9-4-2-7-12-13(9)15(20)19(25(12,22)23)8-24-16(21)14-10(17)5-3-6-11(14)18/h2-7H,8H2,1H3
InChIKeyQBOBHZRGKZVCMG-UHFFFAOYSA-N
XLogP3.26
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The IUPAC name of (4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (CID 10453578) is (4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.
What is the SMILES notation for (4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The canonical SMILES for (4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is Cc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O.
What is the InChIKey of (4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The InChIKey is QBOBHZRGKZVCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO5S/c1-9-4-2-7-12-13(9)15(20)19(25(12,22)23)8-24-16(21)14-10(17)5-3-6-11(14)18/h2-7H,8H2,1H3.
What are the key properties of (4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
(4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate has a molecular weight of 400.24 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is sourced from PubChem (CID 10453578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).