2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate

C16H12ClNO6S — CID 8604136

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1cc(Cl)ccc1O
InChIInChI=1S/C16H12ClNO6S/c17-10-5-6-13(19)12(9-10)16(21)24-8-7-18-15(20)11-3-1-2-4-14(11)25(18,22)23/h1-6,9,19H,7-8H2
InChIKeyXUAYNYHBOJQQOJ-UHFFFAOYSA-N
MW381.79 g/mol
LogP2.05
Rot. Bonds4

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate (PubChem CID 8604136) has the molecular formula C16H12ClNO6S and a molecular weight of 381.79 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate
PubChem CID8604136
Molecular FormulaC16H12ClNO6S
Molecular Weight381.79 g/mol
Exact Mass381.01
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1cc(Cl)ccc1O
InChIInChI=1S/C16H12ClNO6S/c17-10-5-6-13(19)12(9-10)16(21)24-8-7-18-15(20)11-3-1-2-4-14(11)25(18,22)23/h1-6,9,19H,7-8H2
InChIKeyXUAYNYHBOJQQOJ-UHFFFAOYSA-N
XLogP2.05
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate
CID 8878495
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate
CID 8663627
2-[2-(2,4-dichlorophenoxy)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2417315
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate
CID 8708061
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate
CID 7985257
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate
CID 8909001
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 1H-indazole-3-carboxylate
CID 40608737
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742
propyl 5-chloro-2-hydroxybenzoate
CID 43389601
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2456327
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate
CID 71895566

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate (CID 8604136) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate is O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1cc(Cl)ccc1O.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate?
The InChIKey is XUAYNYHBOJQQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO6S/c17-10-5-6-13(19)12(9-10)16(21)24-8-7-18-15(20)11-3-1-2-4-14(11)25(18,22)23/h1-6,9,19H,7-8H2.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate has a molecular weight of 381.79 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 8604136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).