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

C19H17Cl2NO5S — CID 10456006

IUPAC(4-tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESCC(C)(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C19H17Cl2NO5S/c1-19(2,3)11-6-4-9-14-15(11)17(23)22(28(14,25)26)10-27-18(24)16-12(20)7-5-8-13(16)21/h4-9H,10H2,1-3H3
InChIKeyBVLQJXMZYHTYNI-UHFFFAOYSA-N
MW442.32 g/mol
LogP4.25
Rot. Bonds3

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

(4-tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (PubChem CID 10456006) has the molecular formula C19H17Cl2NO5S and a molecular weight of 442.32 g/mol. Its IUPAC name is (4-tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(4-tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
PubChem CID10456006
Molecular FormulaC19H17Cl2NO5S
Molecular Weight442.32 g/mol
Exact Mass441.02
IUPAC Name(4-tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESCC(C)(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C19H17Cl2NO5S/c1-19(2,3)11-6-4-9-14-15(11)17(23)22(28(14,25)26)10-27-18(24)16-12(20)7-5-8-13(16)21/h4-9H,10H2,1-3H3
InChIKeyBVLQJXMZYHTYNI-UHFFFAOYSA-N
XLogP4.25
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The IUPAC name of (4-tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (CID 10456006) is (4-tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.
What is the SMILES notation for (4-tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The canonical SMILES for (4-tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is CC(C)(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O.
What is the InChIKey of (4-tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The InChIKey is BVLQJXMZYHTYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO5S/c1-19(2,3)11-6-4-9-14-15(11)17(23)22(28(14,25)26)10-27-18(24)16-12(20)7-5-8-13(16)21/h4-9H,10H2,1-3H3.
What are the key properties of (4-tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
(4-tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate has a molecular weight of 442.32 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is sourced from PubChem (CID 10456006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).