ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate

C21H19NO4S — CID 155931701

IUPACethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc3ccccc3c2)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H19NO4S/c1-2-26-20(23)21(18-9-5-6-10-19(18)27(24,25)22-21)14-15-11-12-16-7-3-4-8-17(16)13-15/h3-13,22H,2,14H2,1H3/t21-/m1/s1
InChIKeyPRPYXGSHHSFWGE-OAQYLSRUSA-N
MW381.45 g/mol
LogP3.13
Rot. Bonds4

About ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate

ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate (PubChem CID 155931701) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
PubChem CID155931701
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Nameethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc3ccccc3c2)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H19NO4S/c1-2-26-20(23)21(18-9-5-6-10-19(18)27(24,25)22-21)14-15-11-12-16-7-3-4-8-17(16)13-15/h3-13,22H,2,14H2,1H3/t21-/m1/s1
InChIKeyPRPYXGSHHSFWGE-OAQYLSRUSA-N
XLogP3.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropane-1-carboxylate
CID 166441673
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
ethyl 3-naphthalen-2-yloxetane-3-carboxylate
CID 116875843
1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
CID 174363846
ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium
CID 152760044
ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
CID 125487016
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(naphthalen-2-ylmethyl)propanamide
CID 138469467
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
ethyl 2-[(4-bromophenyl)methyl]-3-hydroxy-1,1-dioxo-1,2-benzothiazole-3-carboxylate
CID 67856098
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate
CID 59978412
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl 1-(naphthalen-2-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10024006

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate?
The IUPAC name of ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate (CID 155931701) is ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate is CCOC(=O)[C@]1(Cc2ccc3ccccc3c2)NS(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate?
The InChIKey is PRPYXGSHHSFWGE-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-2-26-20(23)21(18-9-5-6-10-19(18)27(24,25)22-21)14-15-11-12-16-7-3-4-8-17(16)13-15/h3-13,22H,2,14H2,1H3/t21-/m1/s1.
What are the key properties of ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate?
ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate is sourced from PubChem (CID 155931701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).