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

C21H13Cl2NO5S — CID 10095870

IUPAC(1,1,3-trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESO=C(OCN1C(=O)c2c(-c3ccccc3)cccc2S1(=O)=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H13Cl2NO5S/c22-15-9-5-10-16(23)19(15)21(26)29-12-24-20(25)18-14(13-6-2-1-3-7-13)8-4-11-17(18)30(24,27)28/h1-11H,12H2
InChIKeyBTUHXZPSAJIQGL-UHFFFAOYSA-N
MW462.31 g/mol
LogP4.62
Rot. Bonds4

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

(1,1,3-trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (PubChem CID 10095870) has the molecular formula C21H13Cl2NO5S and a molecular weight of 462.31 g/mol. Its IUPAC name is (1,1,3-trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
PubChem CID10095870
Molecular FormulaC21H13Cl2NO5S
Molecular Weight462.31 g/mol
Exact Mass460.99
IUPAC Name(1,1,3-trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESO=C(OCN1C(=O)c2c(-c3ccccc3)cccc2S1(=O)=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H13Cl2NO5S/c22-15-9-5-10-16(23)19(15)21(26)29-12-24-20(25)18-14(13-6-2-1-3-7-13)8-4-11-17(18)30(24,27)28/h1-11H,12H2
InChIKeyBTUHXZPSAJIQGL-UHFFFAOYSA-N
XLogP4.62
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The IUPAC name of (1,1,3-trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (CID 10095870) is (1,1,3-trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.
What is the SMILES notation for (1,1,3-trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The canonical SMILES for (1,1,3-trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is O=C(OCN1C(=O)c2c(-c3ccccc3)cccc2S1(=O)=O)c1c(Cl)cccc1Cl.
What is the InChIKey of (1,1,3-trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The InChIKey is BTUHXZPSAJIQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2NO5S/c22-15-9-5-10-16(23)19(15)21(26)29-12-24-20(25)18-14(13-6-2-1-3-7-13)8-4-11-17(18)30(24,27)28/h1-11H,12H2.
What are the key properties of (1,1,3-trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
(1,1,3-trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate has a molecular weight of 462.31 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is sourced from PubChem (CID 10095870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).