2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate

C21H17NO6S — CID 8663627

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H17NO6S/c1-27-18-13-15-7-3-2-6-14(15)12-17(18)21(24)28-11-10-22-20(23)16-8-4-5-9-19(16)29(22,25)26/h2-9,12-13H,10-11H2,1H3
InChIKeyVCTLESPMJXIMIL-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.85
Rot. Bonds5

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate (PubChem CID 8663627) has the molecular formula C21H17NO6S and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate
PubChem CID8663627
Molecular FormulaC21H17NO6S
Molecular Weight411.44 g/mol
Exact Mass411.08
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H17NO6S/c1-27-18-13-15-7-3-2-6-14(15)12-17(18)21(24)28-11-10-22-20(23)16-8-4-5-9-19(16)29(22,25)26/h2-9,12-13H,10-11H2,1H3
InChIKeyVCTLESPMJXIMIL-UHFFFAOYSA-N
XLogP2.85
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
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 5-chloro-2-hydroxybenzoate
CID 8604136
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667415
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 3,3-dimethylbutanoate
CID 7950742
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 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 2-(2-chlorophenoxy)acetate
CID 8909001
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate
CID 2416862

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate (CID 8663627) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate?
The InChIKey is VCTLESPMJXIMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6S/c1-27-18-13-15-7-3-2-6-14(15)12-17(18)21(24)28-11-10-22-20(23)16-8-4-5-9-19(16)29(22,25)26/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 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 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 8663627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).