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

C18H15Cl2NO5S — CID 10002661

IUPAC(1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESCC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C18H15Cl2NO5S/c1-10(2)11-5-3-8-14-15(11)17(22)21(27(14,24)25)9-26-18(23)16-12(19)6-4-7-13(16)20/h3-8,10H,9H2,1-2H3
InChIKeyWXUKUCNRQVMHNX-UHFFFAOYSA-N
MW428.29 g/mol
LogP4.08
Rot. Bonds4

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

(1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (PubChem CID 10002661) has the molecular formula C18H15Cl2NO5S and a molecular weight of 428.29 g/mol. Its IUPAC name is (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
PubChem CID10002661
Molecular FormulaC18H15Cl2NO5S
Molecular Weight428.29 g/mol
Exact Mass427.00
IUPAC Name(1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESCC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C18H15Cl2NO5S/c1-10(2)11-5-3-8-14-15(11)17(22)21(27(14,24)25)9-26-18(23)16-12(19)6-4-7-13(16)20/h3-8,10H,9H2,1-2H3
InChIKeyWXUKUCNRQVMHNX-UHFFFAOYSA-N
XLogP4.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-Methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10321894
(4-Butan-2-yl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10072025
(1,1,3-Trioxo-4-phenyl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10095870
(4-Ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10341700
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10452703
(4-Ethyl-1,1,3-trioxo-4,5,6,7-tetrahydro-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 9866692
(4-Methyl-1,1,3-trioxo-4,5,6,7-tetrahydro-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 44340361
(1,1,3-Trioxo-4-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 44340561
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethylbenzoate
CID 10088912
(4-Methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10453578
(4-Tert-butyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10456006
(6-Fluoro-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 44341406

Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The IUPAC name of (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (CID 10002661) is (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.
What is the SMILES notation for (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The canonical SMILES for (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is CC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O.
What is the InChIKey of (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The InChIKey is WXUKUCNRQVMHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO5S/c1-10(2)11-5-3-8-14-15(11)17(22)21(27(14,24)25)9-26-18(23)16-12(19)6-4-7-13(16)20/h3-8,10H,9H2,1-2H3.
What are the key properties of (1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
(1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate has a molecular weight of 428.29 g/mol, XLogP of 4.08, 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-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is sourced from PubChem (CID 10002661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).