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

C17H13Cl2NO5S — CID 10341700

IUPAC(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESCCc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C17H13Cl2NO5S/c1-2-10-5-3-8-13-14(10)16(21)20(26(13,23)24)9-25-17(22)15-11(18)6-4-7-12(15)19/h3-8H,2,9H2,1H3
InChIKeyHUJCZKNTSFAMTH-UHFFFAOYSA-N
MW414.27 g/mol
LogP3.51
Rot. Bonds4

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

(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (PubChem CID 10341700) has the molecular formula C17H13Cl2NO5S and a molecular weight of 414.27 g/mol. Its IUPAC name is (4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
PubChem CID10341700
Molecular FormulaC17H13Cl2NO5S
Molecular Weight414.27 g/mol
Exact Mass412.99
IUPAC Name(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
SMILESCCc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIInChI=1S/C17H13Cl2NO5S/c1-2-10-5-3-8-13-14(10)16(21)20(26(13,23)24)9-25-17(22)15-11(18)6-4-7-12(15)19/h3-8H,2,9H2,1H3
InChIKeyHUJCZKNTSFAMTH-UHFFFAOYSA-N
XLogP3.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 53.51
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
(1,1,3-Trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 10002661
(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
(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
(4,4-dimethyl-1,1,3-trioxo-6,7-dihydro-5H-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate
CID 44340528
(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

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The IUPAC name of (4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate (CID 10341700) is (4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate.
What is the SMILES notation for (4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The canonical SMILES for (4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is CCc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O.
What is the InChIKey of (4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
The InChIKey is HUJCZKNTSFAMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO5S/c1-2-10-5-3-8-13-14(10)16(21)20(26(13,23)24)9-25-17(22)15-11(18)6-4-7-12(15)19/h3-8H,2,9H2,1H3.
What are the key properties of (4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate?
(4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate has a molecular weight of 414.27 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dichlorobenzoate is sourced from PubChem (CID 10341700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).