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

C19H17Cl2NO5S — CID 10072025

IUPAC(4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESCCC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C19H17Cl2NO5S/c1-3-11(2)12-6-4-9-15-16(12)18(23)22(28(15,25)26)10-27-19(24)17-13(20)7-5-8-14(17)21/h4-9,11H,3,10H2,1-2H3
InChIKeyBPLRTQBUAKRGNY-UHFFFAOYSA-N
MW442.32 g/mol
LogP4.47
Rot. Bonds5

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

(4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (PubChem CID 10072025) has the molecular formula C19H17Cl2NO5S and a molecular weight of 442.32 g/mol. Its IUPAC name is (4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
PubChem CID10072025
Molecular FormulaC19H17Cl2NO5S
Molecular Weight442.32 g/mol
Exact Mass441.02
IUPAC Name(4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESCCC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C19H17Cl2NO5S/c1-3-11(2)12-6-4-9-15-16(12)18(23)22(28(15,25)26)10-27-19(24)17-13(20)7-5-8-14(17)21/h4-9,11H,3,10H2,1-2H3
InChIKeyBPLRTQBUAKRGNY-UHFFFAOYSA-N
XLogP4.47
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The IUPAC name of (4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (CID 10072025) is (4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.
What is the SMILES notation for (4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The canonical SMILES for (4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is CCC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O.
What is the InChIKey of (4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The InChIKey is BPLRTQBUAKRGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO5S/c1-3-11(2)12-6-4-9-15-16(12)18(23)22(28(15,25)26)10-27-19(24)17-13(20)7-5-8-14(17)21/h4-9,11H,3,10H2,1-2H3.
What are the key properties of (4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
(4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate has a molecular weight of 442.32 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is sourced from PubChem (CID 10072025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).